GENERAL INFO

Title: 000230447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18N2O
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: -1032.50847730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4662 -2.8667 0.9770 3.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1272 -138.1482 -143.1063 4.5675 -2.0939 -5.8205

JOB |

Energies

Energy Value Units
SCF Done: -1032.50845192 Eh
Zero-point correction 0.340609 Eh
Thermal correction to Energy 0.360761 Eh
Thermal correction to Enthalpy 0.361706 Eh
Thermal correction to Gibbs Free Energy 0.289025 Eh
Sum of electronic and zero-point Energies -1032.167843 Eh
Sum of electronic and thermal Energies -1032.147691 Eh
Sum of electronic and thermal Enthalpies -1032.146746 Eh
Sum of electronic and thermal Free Energies -1032.219427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6510 2.8513 -0.9138 3.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5405 -138.5602 -143.3166 -4.2308 2.3943 -5.6147

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