GENERAL INFO

Title: 000245013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O
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: -846.998773273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8318 -0.8754 0.2575 2.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2019 -118.7753 -117.4079 4.5894 2.3872 1.0416

JOB |

Energies

Energy Value Units
SCF Done: -846.998698404 Eh
Zero-point correction 0.316534 Eh
Thermal correction to Energy 0.334334 Eh
Thermal correction to Enthalpy 0.335278 Eh
Thermal correction to Gibbs Free Energy 0.269232 Eh
Sum of electronic and zero-point Energies -846.682165 Eh
Sum of electronic and thermal Energies -846.664364 Eh
Sum of electronic and thermal Enthalpies -846.663420 Eh
Sum of electronic and thermal Free Energies -846.729466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7728 0.9894 -0.2585 2.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4778 -119.2781 -117.6060 -4.1968 -2.1153 0.8336

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