GENERAL INFO

Title: 000025926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 3
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: -974.578385368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6786 0.3278 -0.5533 6.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0150 -129.0533 -136.8638 8.2904 -2.1639 -7.5843

JOB |

Energies

Energy Value Units
SCF Done: -974.578343467 Eh
Zero-point correction 0.345763 Eh
Thermal correction to Energy 0.366036 Eh
Thermal correction to Enthalpy 0.366981 Eh
Thermal correction to Gibbs Free Energy 0.295726 Eh
Sum of electronic and zero-point Energies -974.232581 Eh
Sum of electronic and thermal Energies -974.212307 Eh
Sum of electronic and thermal Enthalpies -974.211363 Eh
Sum of electronic and thermal Free Energies -974.282618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4600 -1.7894 -0.3064 6.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1468 -129.1603 -140.0728 7.2888 1.1867 4.7015

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