GENERAL INFO

Title: 000033640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21714
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: -422.616569754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0820 -1.6757 -0.4405 2.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5887 -60.0656 -49.4727 -1.9420 -0.3720 -3.3061

JOB |

Energies

Energy Value Units
SCF Done: -422.616563618 Eh
Zero-point correction 0.155548 Eh
Thermal correction to Energy 0.164814 Eh
Thermal correction to Enthalpy 0.165758 Eh
Thermal correction to Gibbs Free Energy 0.120789 Eh
Sum of electronic and zero-point Energies -422.461016 Eh
Sum of electronic and thermal Energies -422.451749 Eh
Sum of electronic and thermal Enthalpies -422.450805 Eh
Sum of electronic and thermal Free Energies -422.495774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0591 -1.7101 -0.3559 2.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2756 -60.4707 -49.2239 -1.6355 -0.2223 -2.8793

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