GENERAL INFO

Title: /Me/singlet Catalyst_OAc2_singlet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216968
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C14H21CoO4
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2228.00528253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9539 -2.8318 -1.5840 7.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5005 -101.4216 -119.8279 -2.7941 -8.0123 1.7147

JOB |

Energies

Energy Value Units
SCF Done: -2228.00528253 Eh
Zero-point correction 0.326637 Eh
Thermal correction to Energy 0.350399 Eh
Thermal correction to Enthalpy 0.351344 Eh
Thermal correction to Gibbs Free Energy 0.273083 Eh
Sum of electronic and zero-point Energies -2227.678645 Eh
Sum of electronic and thermal Energies -2227.654883 Eh
Sum of electronic and thermal Enthalpies -2227.653939 Eh
Sum of electronic and thermal Free Energies -2227.732200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9539 -2.8318 -1.5840 7.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5005 -101.4216 -119.8279 -2.7941 -8.0123 1.7147

Report data Creative Commons License
This HTML file Creative Commons License