GENERAL INFO

Title: 000296944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189345
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: -499.959927144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5987 -0.3663 0.4898 5.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4162 -62.3822 -64.0798 -1.4987 1.2427 0.9402

JOB |

Energies

Energy Value Units
SCF Done: -499.959951123 Eh
Zero-point correction 0.193338 Eh
Thermal correction to Energy 0.202032 Eh
Thermal correction to Enthalpy 0.202977 Eh
Thermal correction to Gibbs Free Energy 0.160338 Eh
Sum of electronic and zero-point Energies -499.766613 Eh
Sum of electronic and thermal Energies -499.757919 Eh
Sum of electronic and thermal Enthalpies -499.756974 Eh
Sum of electronic and thermal Free Energies -499.799613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5895 0.5054 0.4712 5.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7297 -62.4620 -64.1032 -2.0846 -1.1707 -0.9391

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