GENERAL INFO

Title: 000061197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44998
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: -422.622685692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9784 -1.3232 0.0001 2.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1680 -56.1789 -56.0544 -3.1441 0.0003 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -422.622685634 Eh
Zero-point correction 0.152817 Eh
Thermal correction to Energy 0.163468 Eh
Thermal correction to Enthalpy 0.164413 Eh
Thermal correction to Gibbs Free Energy 0.116202 Eh
Sum of electronic and zero-point Energies -422.469869 Eh
Sum of electronic and thermal Energies -422.459217 Eh
Sum of electronic and thermal Enthalpies -422.458273 Eh
Sum of electronic and thermal Free Energies -422.506484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9780 -1.3238 0.0001 2.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0288 -56.2529 -56.0544 -3.1449 -0.0004 0.0001

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