GENERAL INFO

Title: 000051319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -922.187349402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9285 -1.4495 -1.4012 2.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1557 -119.0734 -134.0553 2.1591 -3.0750 -5.6248

JOB |

Energies

Energy Value Units
SCF Done: -922.187337937 Eh
Zero-point correction 0.323476 Eh
Thermal correction to Energy 0.341736 Eh
Thermal correction to Enthalpy 0.342680 Eh
Thermal correction to Gibbs Free Energy 0.277114 Eh
Sum of electronic and zero-point Energies -921.863862 Eh
Sum of electronic and thermal Energies -921.845602 Eh
Sum of electronic and thermal Enthalpies -921.844658 Eh
Sum of electronic and thermal Free Energies -921.910224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9190 -1.4757 1.3797 2.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0742 -118.8842 -134.4087 -1.9722 -2.1369 5.3081

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