GENERAL INFO

Title: 000094303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -804.631729028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5418 -2.1524 -0.9194 8.8567

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6077 -97.8742 -103.8552 4.1426 -0.4571 -1.7396

JOB |

Energies

Energy Value Units
SCF Done: -804.631758140 Eh
Zero-point correction 0.250912 Eh
Thermal correction to Energy 0.267001 Eh
Thermal correction to Enthalpy 0.267945 Eh
Thermal correction to Gibbs Free Energy 0.207522 Eh
Sum of electronic and zero-point Energies -804.380846 Eh
Sum of electronic and thermal Energies -804.364757 Eh
Sum of electronic and thermal Enthalpies -804.363813 Eh
Sum of electronic and thermal Free Energies -804.424236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8115 -4.0725 -0.9093 8.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2958 -100.4995 -103.8274 7.5979 -0.8280 -1.6327

Report data Creative Commons License
This HTML file Creative Commons License