GENERAL INFO

Title: 000061052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -616.523601254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0323 1.3980 -0.2512 1.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9797 -88.0065 -77.5964 7.1032 -1.2203 1.9184

JOB |

Energies

Energy Value Units
SCF Done: -616.523600484 Eh
Zero-point correction 0.251228 Eh
Thermal correction to Energy 0.266079 Eh
Thermal correction to Enthalpy 0.267024 Eh
Thermal correction to Gibbs Free Energy 0.204707 Eh
Sum of electronic and zero-point Energies -616.272372 Eh
Sum of electronic and thermal Energies -616.257521 Eh
Sum of electronic and thermal Enthalpies -616.256577 Eh
Sum of electronic and thermal Free Energies -616.318893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0255 -1.4081 0.2206 1.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4680 -88.1642 -77.5170 -6.8132 1.0035 1.6930

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