GENERAL INFO

Title: 000025785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 O 5
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: -1110.73800604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6479 3.5310 -1.7377 8.6011

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1880 -130.7807 -140.8887 -3.7090 29.8577 1.0140

JOB |

Energies

Energy Value Units
SCF Done: -1110.73797285 Eh
Zero-point correction 0.346950 Eh
Thermal correction to Energy 0.370115 Eh
Thermal correction to Enthalpy 0.371059 Eh
Thermal correction to Gibbs Free Energy 0.291271 Eh
Sum of electronic and zero-point Energies -1110.391023 Eh
Sum of electronic and thermal Energies -1110.367858 Eh
Sum of electronic and thermal Enthalpies -1110.366914 Eh
Sum of electronic and thermal Free Energies -1110.446702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7939 -3.1891 -1.7513 8.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3500 -130.3784 -141.0624 -1.8984 -30.1842 0.3500

Report data Creative Commons License
This HTML file Creative Commons License