GENERAL INFO

Title: 000262060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O2
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: -499.955220798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3478 -1.8847 -0.0201 1.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2673 -61.8444 -69.2196 7.1327 -2.0131 -1.1024

JOB |

Energies

Energy Value Units
SCF Done: -499.955235021 Eh
Zero-point correction 0.189035 Eh
Thermal correction to Energy 0.200322 Eh
Thermal correction to Enthalpy 0.201266 Eh
Thermal correction to Gibbs Free Energy 0.151886 Eh
Sum of electronic and zero-point Energies -499.766200 Eh
Sum of electronic and thermal Energies -499.754913 Eh
Sum of electronic and thermal Enthalpies -499.753969 Eh
Sum of electronic and thermal Free Energies -499.803349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2849 1.8942 0.0659 1.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8423 -62.4795 -69.1525 7.2111 2.2949 1.2430

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