GENERAL INFO

Title: 000011950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -498.743560301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8677 5.0009 -0.6105 5.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1977 -71.7900 -67.0820 -4.5972 -0.3351 0.2680

JOB |

Energies

Energy Value Units
SCF Done: -498.743558142 Eh
Zero-point correction 0.167046 Eh
Thermal correction to Energy 0.177534 Eh
Thermal correction to Enthalpy 0.178479 Eh
Thermal correction to Gibbs Free Energy 0.130739 Eh
Sum of electronic and zero-point Energies -498.576512 Eh
Sum of electronic and thermal Energies -498.566024 Eh
Sum of electronic and thermal Enthalpies -498.565080 Eh
Sum of electronic and thermal Free Energies -498.612819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5283 -4.5993 0.0019 5.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3345 -69.5490 -67.1168 -6.8823 -0.0084 -0.0110

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