GENERAL INFO

Title: 000144268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77342
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: -498.713665434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0565 0.0039 1.0475 5.1639

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4856 -69.7667 -60.4121 -0.0122 -2.7956 0.0235

JOB |

Energies

Energy Value Units
SCF Done: -498.713662849 Eh
Zero-point correction 0.169112 Eh
Thermal correction to Energy 0.177790 Eh
Thermal correction to Enthalpy 0.178734 Eh
Thermal correction to Gibbs Free Energy 0.135196 Eh
Sum of electronic and zero-point Energies -498.544551 Eh
Sum of electronic and thermal Energies -498.535873 Eh
Sum of electronic and thermal Enthalpies -498.534929 Eh
Sum of electronic and thermal Free Energies -498.578467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0640 0.0001 -1.0104 5.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3129 -69.7667 -60.3618 0.0035 2.7454 0.0053

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