GENERAL INFO

Title: 000256372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162876
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: -846.991328806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4146 -0.9725 -1.2163 1.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3598 -117.0189 -114.4916 -5.6529 -8.0390 0.4972

JOB |

Energies

Energy Value Units
SCF Done: -846.991353201 Eh
Zero-point correction 0.317034 Eh
Thermal correction to Energy 0.334971 Eh
Thermal correction to Enthalpy 0.335915 Eh
Thermal correction to Gibbs Free Energy 0.268793 Eh
Sum of electronic and zero-point Energies -846.674319 Eh
Sum of electronic and thermal Energies -846.656382 Eh
Sum of electronic and thermal Enthalpies -846.655438 Eh
Sum of electronic and thermal Free Energies -846.722560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4820 0.9471 -1.2116 1.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6111 -117.4816 -114.9367 -5.3937 7.9432 0.0080

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