GENERAL INFO

Title: 000154819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -743.776956764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4642 -1.1972 -1.9933 2.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3569 -101.7545 -100.3932 9.1949 6.1680 -0.7896

JOB |

Energies

Energy Value Units
SCF Done: -743.776924115 Eh
Zero-point correction 0.264459 Eh
Thermal correction to Energy 0.280510 Eh
Thermal correction to Enthalpy 0.281454 Eh
Thermal correction to Gibbs Free Energy 0.216575 Eh
Sum of electronic and zero-point Energies -743.512465 Eh
Sum of electronic and thermal Energies -743.496414 Eh
Sum of electronic and thermal Enthalpies -743.495470 Eh
Sum of electronic and thermal Free Energies -743.560349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5494 1.3005 1.8597 2.7479

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8496 -101.6183 -99.9147 -9.3781 -4.9394 -0.2191

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