GENERAL INFO

Title: 000106941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -693.811264249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3623 1.4356 -0.4093 2.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9750 -103.0899 -87.6373 -6.7065 2.6740 2.8154

JOB |

Energies

Energy Value Units
SCF Done: -693.811256253 Eh
Zero-point correction 0.283605 Eh
Thermal correction to Energy 0.299730 Eh
Thermal correction to Enthalpy 0.300674 Eh
Thermal correction to Gibbs Free Energy 0.237774 Eh
Sum of electronic and zero-point Energies -693.527651 Eh
Sum of electronic and thermal Energies -693.511526 Eh
Sum of electronic and thermal Enthalpies -693.510582 Eh
Sum of electronic and thermal Free Energies -693.573482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3334 0.2045 -1.5051 2.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1538 -87.9087 -103.1284 0.0314 6.5953 3.6244

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