GENERAL INFO

Title: 000124501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90769
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: -617.479735227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4258 1.6311 -0.0001 1.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8850 -82.1991 -95.1453 -8.2050 0.0006 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -617.479730677 Eh
Zero-point correction 0.258899 Eh
Thermal correction to Energy 0.273157 Eh
Thermal correction to Enthalpy 0.274101 Eh
Thermal correction to Gibbs Free Energy 0.217241 Eh
Sum of electronic and zero-point Energies -617.220831 Eh
Sum of electronic and thermal Energies -617.206574 Eh
Sum of electronic and thermal Enthalpies -617.205630 Eh
Sum of electronic and thermal Free Energies -617.262490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4178 -1.6332 -0.0001 1.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9373 -82.3314 -95.1451 -8.2790 -0.0006 -0.0009

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