GENERAL INFO

Title: 000020903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14716
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: -422.645824777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2058 1.5486 0.7909 1.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7954 -56.6014 -51.0202 3.2608 -0.3822 -3.5431

JOB |

Energies

Energy Value Units
SCF Done: -422.645906941 Eh
Zero-point correction 0.157222 Eh
Thermal correction to Energy 0.165624 Eh
Thermal correction to Enthalpy 0.166569 Eh
Thermal correction to Gibbs Free Energy 0.123321 Eh
Sum of electronic and zero-point Energies -422.488685 Eh
Sum of electronic and thermal Energies -422.480283 Eh
Sum of electronic and thermal Enthalpies -422.479338 Eh
Sum of electronic and thermal Free Energies -422.522586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2558 1.4182 0.9950 1.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8230 -55.5283 -52.1561 3.4291 0.1292 -4.0973

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