GENERAL INFO

Title: 000161668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -781.879451082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1168 -0.1316 1.3986 1.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6791 -99.4344 -118.5618 7.6551 6.9421 -2.2789

JOB |

Energies

Energy Value Units
SCF Done: -781.879488703 Eh
Zero-point correction 0.273587 Eh
Thermal correction to Energy 0.288552 Eh
Thermal correction to Enthalpy 0.289497 Eh
Thermal correction to Gibbs Free Energy 0.231532 Eh
Sum of electronic and zero-point Energies -781.605901 Eh
Sum of electronic and thermal Energies -781.590936 Eh
Sum of electronic and thermal Enthalpies -781.589992 Eh
Sum of electronic and thermal Free Energies -781.647957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0738 -0.2028 -1.3930 1.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1603 -100.9988 -118.4873 -7.2503 7.1893 2.2396

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