GENERAL INFO

Title: 000293205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18O
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: -923.126695316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 2.1090 0.0465 2.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4160 -111.0793 -144.0999 0.0029 0.0048 0.7712

JOB |

Energies

Energy Value Units
SCF Done: -923.126698065 Eh
Zero-point correction 0.328058 Eh
Thermal correction to Energy 0.345510 Eh
Thermal correction to Enthalpy 0.346454 Eh
Thermal correction to Gibbs Free Energy 0.283366 Eh
Sum of electronic and zero-point Energies -922.798641 Eh
Sum of electronic and thermal Energies -922.781188 Eh
Sum of electronic and thermal Enthalpies -922.780244 Eh
Sum of electronic and thermal Free Energies -922.843332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.1094 0.0048 2.1094

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4158 -111.3423 -144.1181 0.0000 0.0042 -0.0135

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