GENERAL INFO

Title: 000117056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93367
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: -808.008001859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8540 -1.1712 0.2231 2.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2754 -102.7587 -109.4942 6.1063 -0.4063 -0.9505

JOB |

Energies

Energy Value Units
SCF Done: -808.007999777 Eh
Zero-point correction 0.302550 Eh
Thermal correction to Energy 0.320462 Eh
Thermal correction to Enthalpy 0.321407 Eh
Thermal correction to Gibbs Free Energy 0.253777 Eh
Sum of electronic and zero-point Energies -807.705450 Eh
Sum of electronic and thermal Energies -807.687537 Eh
Sum of electronic and thermal Enthalpies -807.686593 Eh
Sum of electronic and thermal Free Energies -807.754223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8829 1.1087 0.2899 2.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9226 -102.5384 -109.3410 5.7266 0.6911 1.4015

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