GENERAL INFO

Title: 000290049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N4
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -914.508032488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9474 2.5060 -2.4533 4.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1496 -113.6739 -119.7781 9.2618 -12.4316 -4.4479

JOB |

Energies

Energy Value Units
SCF Done: -914.508015307 Eh
Zero-point correction 0.322565 Eh
Thermal correction to Energy 0.342225 Eh
Thermal correction to Enthalpy 0.343169 Eh
Thermal correction to Gibbs Free Energy 0.272096 Eh
Sum of electronic and zero-point Energies -914.185450 Eh
Sum of electronic and thermal Energies -914.165790 Eh
Sum of electronic and thermal Enthalpies -914.164846 Eh
Sum of electronic and thermal Free Energies -914.235920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6090 -2.8030 2.3769 4.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2018 -115.7331 -120.7301 -11.2557 12.4870 -2.5012

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