GENERAL INFO

Title: 000247609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N3
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: -859.137662756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0151 0.6228 -2.8834 2.9500

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8949 -166.0714 -115.6945 -4.5026 -5.0271 -2.8188

JOB |

Energies

Energy Value Units
SCF Done: -859.137657352 Eh
Zero-point correction 0.300639 Eh
Thermal correction to Energy 0.321140 Eh
Thermal correction to Enthalpy 0.322084 Eh
Thermal correction to Gibbs Free Energy 0.248935 Eh
Sum of electronic and zero-point Energies -858.837019 Eh
Sum of electronic and thermal Energies -858.816517 Eh
Sum of electronic and thermal Enthalpies -858.815573 Eh
Sum of electronic and thermal Free Energies -858.888722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1901 -0.7242 2.8530 2.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1612 -166.8146 -115.6011 5.4251 2.0271 -4.9670

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