GENERAL INFO

Title: 000140735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 O 2
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: -422.637667926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3531 0.8978 1.2127 2.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1240 -53.7346 -54.7904 5.3397 4.0400 -3.3602

JOB |

Energies

Energy Value Units
SCF Done: -422.637685530 Eh
Zero-point correction 0.155122 Eh
Thermal correction to Energy 0.164576 Eh
Thermal correction to Enthalpy 0.165520 Eh
Thermal correction to Gibbs Free Energy 0.118608 Eh
Sum of electronic and zero-point Energies -422.482564 Eh
Sum of electronic and thermal Energies -422.473110 Eh
Sum of electronic and thermal Enthalpies -422.472165 Eh
Sum of electronic and thermal Free Energies -422.519078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3170 -1.0581 1.1202 2.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4318 -54.8224 -54.1599 5.1802 -3.5128 3.4806

Report data Creative Commons License
This HTML file Creative Commons License