GENERAL INFO

Title: 000141090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73627
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: -807.999560577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3368 0.2556 1.4365 1.4974

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9626 -102.6898 -112.6502 -1.9765 4.1339 -4.0926

JOB |

Energies

Energy Value Units
SCF Done: -807.999490818 Eh
Zero-point correction 0.302272 Eh
Thermal correction to Energy 0.320524 Eh
Thermal correction to Enthalpy 0.321469 Eh
Thermal correction to Gibbs Free Energy 0.252049 Eh
Sum of electronic and zero-point Energies -807.697219 Eh
Sum of electronic and thermal Energies -807.678966 Eh
Sum of electronic and thermal Enthalpies -807.678022 Eh
Sum of electronic and thermal Free Energies -807.747442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3318 0.1086 -1.4564 1.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0587 -102.0074 -113.4527 2.4155 3.6857 2.9836

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