GENERAL INFO

Title: 000260918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O3
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: -497.732140352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2975 1.4200 1.6200 3.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3351 -61.6432 -60.7409 -0.0127 4.6682 1.8909

JOB |

Energies

Energy Value Units
SCF Done: -497.732102331 Eh
Zero-point correction 0.156316 Eh
Thermal correction to Energy 0.167893 Eh
Thermal correction to Enthalpy 0.168838 Eh
Thermal correction to Gibbs Free Energy 0.116984 Eh
Sum of electronic and zero-point Energies -497.575786 Eh
Sum of electronic and thermal Energies -497.564209 Eh
Sum of electronic and thermal Enthalpies -497.563265 Eh
Sum of electronic and thermal Free Energies -497.615119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1068 2.3296 0.2309 3.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9618 -59.6121 -63.0482 2.6600 2.9553 0.6749

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