GENERAL INFO

Title: 000001207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1
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: -672.531211838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2012 0.0004 -0.2362 1.2242

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6953 -87.6041 -100.9104 1.8589 -3.3268 0.0959

JOB |

Energies

Energy Value Units
SCF Done: -672.531153517 Eh
Zero-point correction 0.264122 Eh
Thermal correction to Energy 0.276837 Eh
Thermal correction to Enthalpy 0.277782 Eh
Thermal correction to Gibbs Free Energy 0.225825 Eh
Sum of electronic and zero-point Energies -672.267031 Eh
Sum of electronic and thermal Energies -672.254316 Eh
Sum of electronic and thermal Enthalpies -672.253372 Eh
Sum of electronic and thermal Free Energies -672.305329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2031 -0.0036 -0.2263 1.2242

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7245 -87.6969 -100.7882 1.7265 -3.4582 -0.8387

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