GENERAL INFO

Title: 000230995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O2
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: -536.779992216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0437 -2.8400 0.0852 7.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5411 -62.7599 -74.2444 0.3658 -0.3620 0.3357

JOB |

Energies

Energy Value Units
SCF Done: -536.780003018 Eh
Zero-point correction 0.171887 Eh
Thermal correction to Energy 0.183230 Eh
Thermal correction to Enthalpy 0.184174 Eh
Thermal correction to Gibbs Free Energy 0.134146 Eh
Sum of electronic and zero-point Energies -536.608116 Eh
Sum of electronic and thermal Energies -536.596773 Eh
Sum of electronic and thermal Enthalpies -536.595829 Eh
Sum of electronic and thermal Free Energies -536.645857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0685 2.7793 0.0005 7.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3416 -62.8696 -74.2449 0.4586 -0.0157 0.0019

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