GENERAL INFO

Title: 000272082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O2
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: -537.933045327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9909 -1.7068 0.4750 2.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9071 -74.3213 -68.0285 5.2681 -1.7499 1.7808

JOB |

Energies

Energy Value Units
SCF Done: -537.933074396 Eh
Zero-point correction 0.195459 Eh
Thermal correction to Energy 0.206076 Eh
Thermal correction to Enthalpy 0.207021 Eh
Thermal correction to Gibbs Free Energy 0.158038 Eh
Sum of electronic and zero-point Energies -537.737615 Eh
Sum of electronic and thermal Energies -537.726998 Eh
Sum of electronic and thermal Enthalpies -537.726054 Eh
Sum of electronic and thermal Free Energies -537.775036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9955 1.6473 -0.6442 2.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7791 -73.7833 -68.5060 -5.0539 2.0057 2.4044

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