GENERAL INFO

Title: 000179136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -615.276803633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2244 -0.2832 1.1171 2.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4552 -77.5547 -86.8210 -0.8378 3.6545 0.7236

JOB |

Energies

Energy Value Units
SCF Done: -615.276812512 Eh
Zero-point correction 0.229681 Eh
Thermal correction to Energy 0.242287 Eh
Thermal correction to Enthalpy 0.243231 Eh
Thermal correction to Gibbs Free Energy 0.189911 Eh
Sum of electronic and zero-point Energies -615.047132 Eh
Sum of electronic and thermal Energies -615.034526 Eh
Sum of electronic and thermal Enthalpies -615.033581 Eh
Sum of electronic and thermal Free Energies -615.086902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2142 0.3006 1.1328 2.5053

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5283 -77.5353 -86.9006 -0.7310 -3.6492 -0.7192

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