GENERAL INFO

Title: 000076078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 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: -934.122057784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3628 -1.7067 0.3152 4.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9064 -109.4074 -142.7978 -12.6784 2.0834 -1.7916

JOB |

Energies

Energy Value Units
SCF Done: -934.122027192 Eh
Zero-point correction 0.295674 Eh
Thermal correction to Energy 0.313575 Eh
Thermal correction to Enthalpy 0.314519 Eh
Thermal correction to Gibbs Free Energy 0.248532 Eh
Sum of electronic and zero-point Energies -933.826353 Eh
Sum of electronic and thermal Energies -933.808452 Eh
Sum of electronic and thermal Enthalpies -933.807508 Eh
Sum of electronic and thermal Free Energies -933.873495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3050 -1.8658 -0.1801 4.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2202 -108.5139 -142.9222 13.2887 0.6415 0.4297

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