GENERAL INFO

Title: 000033341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -692.616109984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4869 2.3758 1.6481 3.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9556 -87.3943 -102.9131 -4.1764 9.2811 1.0893

JOB |

Energies

Energy Value Units
SCF Done: -692.616047674 Eh
Zero-point correction 0.263318 Eh
Thermal correction to Energy 0.278633 Eh
Thermal correction to Enthalpy 0.279577 Eh
Thermal correction to Gibbs Free Energy 0.219915 Eh
Sum of electronic and zero-point Energies -692.352730 Eh
Sum of electronic and thermal Energies -692.337415 Eh
Sum of electronic and thermal Enthalpies -692.336471 Eh
Sum of electronic and thermal Free Energies -692.396133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4971 2.8509 -0.4207 3.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0819 -90.0185 -100.8786 -0.3069 9.7039 5.4936

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