GENERAL INFO

Title: 000148551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -782.329578892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0121 -1.5231 0.2391 1.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.7640 -75.6462 -114.7891 -1.1966 -1.1215 -3.3427

JOB |

Energies

Energy Value Units
SCF Done: -782.329577526 Eh
Zero-point correction 0.286838 Eh
Thermal correction to Energy 0.302986 Eh
Thermal correction to Enthalpy 0.303930 Eh
Thermal correction to Gibbs Free Energy 0.243812 Eh
Sum of electronic and zero-point Energies -782.042739 Eh
Sum of electronic and thermal Energies -782.026592 Eh
Sum of electronic and thermal Enthalpies -782.025648 Eh
Sum of electronic and thermal Free Energies -782.085766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0569 1.1337 0.2178 1.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.7550 -75.8879 -114.7732 -0.9754 1.1169 3.4252

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