GENERAL INFO

Title: 000093649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -807.925698334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3435 0.6042 -1.8629 2.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5932 -108.6998 -110.0489 0.6329 -0.8948 -3.1116

JOB |

Energies

Energy Value Units
SCF Done: -807.925710574 Eh
Zero-point correction 0.300812 Eh
Thermal correction to Energy 0.319247 Eh
Thermal correction to Enthalpy 0.320191 Eh
Thermal correction to Gibbs Free Energy 0.251443 Eh
Sum of electronic and zero-point Energies -807.624899 Eh
Sum of electronic and thermal Energies -807.606464 Eh
Sum of electronic and thermal Enthalpies -807.605520 Eh
Sum of electronic and thermal Free Energies -807.674268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3462 -1.4819 -1.2773 2.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3878 -106.2470 -112.5673 0.6639 0.8392 0.9580

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