GENERAL INFO

Title: 000007274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4563
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: -422.606908053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3182 -1.5780 -0.9252 1.8567

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2227 -57.3680 -52.9284 2.0368 -1.2639 -1.5448

JOB |

Energies

Energy Value Units
SCF Done: -422.606879138 Eh
Zero-point correction 0.152882 Eh
Thermal correction to Energy 0.163199 Eh
Thermal correction to Enthalpy 0.164143 Eh
Thermal correction to Gibbs Free Energy 0.116203 Eh
Sum of electronic and zero-point Energies -422.453997 Eh
Sum of electronic and thermal Energies -422.443680 Eh
Sum of electronic and thermal Enthalpies -422.442736 Eh
Sum of electronic and thermal Free Energies -422.490676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1742 1.8486 0.0287 1.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9000 -57.9031 -52.8978 -0.0853 1.4031 1.3544

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