GENERAL INFO

Title: 000292708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H17NO
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: -1015.27798188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2766 -2.9574 2.4881 4.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3915 -140.9934 -137.4881 -1.8793 -6.7049 9.0939

JOB |

Energies

Energy Value Units
SCF Done: -1015.27794048 Eh
Zero-point correction 0.328928 Eh
Thermal correction to Energy 0.348543 Eh
Thermal correction to Enthalpy 0.349487 Eh
Thermal correction to Gibbs Free Energy 0.279102 Eh
Sum of electronic and zero-point Energies -1014.949013 Eh
Sum of electronic and thermal Energies -1014.929397 Eh
Sum of electronic and thermal Enthalpies -1014.928453 Eh
Sum of electronic and thermal Free Energies -1014.998839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2147 3.7280 1.0923 4.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9137 -147.5136 -132.3812 0.9263 6.3885 -4.1725

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