GENERAL INFO

Title: 000216066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N
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: -672.529582687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0497 0.4454 0.5191 1.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0183 -93.0247 -97.4962 -2.6951 2.4991 7.2317

JOB |

Energies

Energy Value Units
SCF Done: -672.529663803 Eh
Zero-point correction 0.265779 Eh
Thermal correction to Energy 0.278217 Eh
Thermal correction to Enthalpy 0.279161 Eh
Thermal correction to Gibbs Free Energy 0.227216 Eh
Sum of electronic and zero-point Energies -672.263885 Eh
Sum of electronic and thermal Energies -672.251447 Eh
Sum of electronic and thermal Enthalpies -672.250503 Eh
Sum of electronic and thermal Free Energies -672.302448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0488 0.5437 -0.4153 1.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1505 -90.5339 -99.8910 2.1683 3.0466 -5.8663

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