GENERAL INFO

Title: 000105630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -994.843641610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3877 3.4749 -0.1675 3.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8811 -98.6224 -146.4143 -1.6233 0.8911 -2.6922

JOB |

Energies

Energy Value Units
SCF Done: -994.843645024 Eh
Zero-point correction 0.347734 Eh
Thermal correction to Energy 0.367823 Eh
Thermal correction to Enthalpy 0.368768 Eh
Thermal correction to Gibbs Free Energy 0.296851 Eh
Sum of electronic and zero-point Energies -994.495911 Eh
Sum of electronic and thermal Energies -994.475822 Eh
Sum of electronic and thermal Enthalpies -994.474877 Eh
Sum of electronic and thermal Free Energies -994.546794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0273 3.1174 -0.2666 3.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1480 -99.1551 -146.2785 -3.2264 0.5464 -3.7198

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