GENERAL INFO

Title: 000259771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159984
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: -846.991560262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3119 2.5909 -1.1643 3.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9733 -114.6625 -126.6814 -1.9148 2.2714 -7.2380

JOB |

Energies

Energy Value Units
SCF Done: -846.991514472 Eh
Zero-point correction 0.316508 Eh
Thermal correction to Energy 0.334494 Eh
Thermal correction to Enthalpy 0.335438 Eh
Thermal correction to Gibbs Free Energy 0.268673 Eh
Sum of electronic and zero-point Energies -846.675007 Eh
Sum of electronic and thermal Energies -846.657020 Eh
Sum of electronic and thermal Enthalpies -846.656076 Eh
Sum of electronic and thermal Free Energies -846.722842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2564 2.7781 -0.7055 3.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9749 -112.6480 -128.9808 -2.4268 1.0130 -4.4631

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