GENERAL INFO

Title: 000231616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O2
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: -693.849848064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3504 0.2388 0.1625 1.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3143 -91.9854 -96.6549 0.6070 -1.6234 1.8965

JOB |

Energies

Energy Value Units
SCF Done: -693.849865644 Eh
Zero-point correction 0.288170 Eh
Thermal correction to Energy 0.303136 Eh
Thermal correction to Enthalpy 0.304080 Eh
Thermal correction to Gibbs Free Energy 0.244723 Eh
Sum of electronic and zero-point Energies -693.561695 Eh
Sum of electronic and thermal Energies -693.546730 Eh
Sum of electronic and thermal Enthalpies -693.545786 Eh
Sum of electronic and thermal Free Energies -693.605142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3513 0.2445 0.1465 1.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5972 -91.8854 -96.6945 0.6846 -1.7871 1.8129

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