GENERAL INFO

Title: 000072158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -886.521169544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9887 1.1876 -0.5021 1.6248

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6423 -121.7622 -127.0199 -4.4332 3.1394 3.9885

JOB |

Energies

Energy Value Units
SCF Done: -886.521182966 Eh
Zero-point correction 0.361995 Eh
Thermal correction to Energy 0.381182 Eh
Thermal correction to Enthalpy 0.382126 Eh
Thermal correction to Gibbs Free Energy 0.312350 Eh
Sum of electronic and zero-point Energies -886.159188 Eh
Sum of electronic and thermal Energies -886.140001 Eh
Sum of electronic and thermal Enthalpies -886.139057 Eh
Sum of electronic and thermal Free Energies -886.208833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9718 1.2068 -0.4893 1.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5532 -121.8671 -126.9265 -4.3690 2.7836 4.2087

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