GENERAL INFO

Title: 000090569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -884.132004167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2770 0.1932 -0.0805 1.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8991 -131.3395 -126.8047 -10.8538 3.1095 -2.4012

JOB |

Energies

Energy Value Units
SCF Done: -884.131976636 Eh
Zero-point correction 0.315040 Eh
Thermal correction to Energy 0.332846 Eh
Thermal correction to Enthalpy 0.333790 Eh
Thermal correction to Gibbs Free Energy 0.268581 Eh
Sum of electronic and zero-point Energies -883.816937 Eh
Sum of electronic and thermal Energies -883.799131 Eh
Sum of electronic and thermal Enthalpies -883.798186 Eh
Sum of electronic and thermal Free Energies -883.863396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2799 -0.1662 0.0886 1.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9256 -131.1423 -126.6095 11.4482 -3.5722 -2.2602

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