GENERAL INFO

Title: 000096732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64069
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: -807.987634315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9711 0.5910 0.5369 1.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0517 -110.1366 -105.8797 -1.7743 -0.4376 -0.3745

JOB |

Energies

Energy Value Units
SCF Done: -807.987550988 Eh
Zero-point correction 0.302920 Eh
Thermal correction to Energy 0.320521 Eh
Thermal correction to Enthalpy 0.321465 Eh
Thermal correction to Gibbs Free Energy 0.255582 Eh
Sum of electronic and zero-point Energies -807.684631 Eh
Sum of electronic and thermal Energies -807.667030 Eh
Sum of electronic and thermal Enthalpies -807.666086 Eh
Sum of electronic and thermal Free Energies -807.731969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0594 -0.5564 -0.3846 1.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6257 -109.7187 -105.8124 1.9865 0.1382 0.3095

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