GENERAL INFO

Title: 000097702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 O 1
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: -617.470220848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3343 2.6783 1.8815 3.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5108 -94.1393 -87.6210 -6.3609 -4.3603 0.5839

JOB |

Energies

Energy Value Units
SCF Done: -617.470224040 Eh
Zero-point correction 0.260228 Eh
Thermal correction to Energy 0.273813 Eh
Thermal correction to Enthalpy 0.274757 Eh
Thermal correction to Gibbs Free Energy 0.218871 Eh
Sum of electronic and zero-point Energies -617.209996 Eh
Sum of electronic and thermal Energies -617.196411 Eh
Sum of electronic and thermal Enthalpies -617.195467 Eh
Sum of electronic and thermal Free Energies -617.251353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2216 3.2769 0.5125 3.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7117 -90.8509 -91.5139 6.7523 1.0400 -3.9503

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