GENERAL INFO

Title: 000278601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O
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: -731.644111127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 3.3443 0.0012 3.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7463 -113.1679 -108.8170 0.0016 -4.1563 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -731.644112441 Eh
Zero-point correction 0.278330 Eh
Thermal correction to Energy 0.293051 Eh
Thermal correction to Enthalpy 0.293995 Eh
Thermal correction to Gibbs Free Energy 0.234894 Eh
Sum of electronic and zero-point Energies -731.365782 Eh
Sum of electronic and thermal Energies -731.351061 Eh
Sum of electronic and thermal Enthalpies -731.350117 Eh
Sum of electronic and thermal Free Energies -731.409219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -3.3443 0.0010 3.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7406 -112.9373 -108.8226 0.0022 4.1460 0.0045

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