GENERAL INFO

Title: 000157584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -656.673734878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8046 -1.3857 -0.0563 1.6033

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6506 -91.9453 -96.5288 -1.3532 -1.1842 1.3531

JOB |

Energies

Energy Value Units
SCF Done: -656.673689201 Eh
Zero-point correction 0.287974 Eh
Thermal correction to Energy 0.302079 Eh
Thermal correction to Enthalpy 0.303023 Eh
Thermal correction to Gibbs Free Energy 0.247961 Eh
Sum of electronic and zero-point Energies -656.385716 Eh
Sum of electronic and thermal Energies -656.371611 Eh
Sum of electronic and thermal Enthalpies -656.370666 Eh
Sum of electronic and thermal Free Energies -656.425728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8287 -1.3728 0.0126 1.6035

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7734 -91.8870 -96.7386 -1.5701 -0.9718 1.0699

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