GENERAL INFO

Title: 000152138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 O 1
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: -885.078091652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8584 0.4477 0.2779 1.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9394 -114.7290 -135.6942 1.7549 2.0965 0.8919

JOB |

Energies

Energy Value Units
SCF Done: -885.078062474 Eh
Zero-point correction 0.324016 Eh
Thermal correction to Energy 0.342170 Eh
Thermal correction to Enthalpy 0.343114 Eh
Thermal correction to Gibbs Free Energy 0.278771 Eh
Sum of electronic and zero-point Energies -884.754047 Eh
Sum of electronic and thermal Energies -884.735893 Eh
Sum of electronic and thermal Enthalpies -884.734948 Eh
Sum of electronic and thermal Free Energies -884.799291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8534 -0.5077 -0.1924 1.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0138 -114.5271 -135.8679 -2.3767 -0.4185 0.1012

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