GENERAL INFO

Title: 000277923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O2
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: -615.341175203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9314 -0.1513 -0.0201 2.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6498 -71.2122 -85.5223 2.2310 0.0956 0.4683

JOB |

Energies

Energy Value Units
SCF Done: -615.341167188 Eh
Zero-point correction 0.231620 Eh
Thermal correction to Energy 0.244303 Eh
Thermal correction to Enthalpy 0.245247 Eh
Thermal correction to Gibbs Free Energy 0.190411 Eh
Sum of electronic and zero-point Energies -615.109547 Eh
Sum of electronic and thermal Energies -615.096864 Eh
Sum of electronic and thermal Enthalpies -615.095920 Eh
Sum of electronic and thermal Free Energies -615.150756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9284 0.2017 0.0096 2.9353

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9282 -71.1086 -85.5349 -2.0445 -0.0697 0.1941

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