GENERAL INFO

Title: 000263051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N
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: -633.308019350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7060 -2.3470 -0.0001 2.4509

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6683 -83.8930 -99.1292 6.5615 -0.0013 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -633.308020536 Eh
Zero-point correction 0.234045 Eh
Thermal correction to Energy 0.246876 Eh
Thermal correction to Enthalpy 0.247821 Eh
Thermal correction to Gibbs Free Energy 0.194349 Eh
Sum of electronic and zero-point Energies -633.073976 Eh
Sum of electronic and thermal Energies -633.061144 Eh
Sum of electronic and thermal Enthalpies -633.060200 Eh
Sum of electronic and thermal Free Energies -633.113672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6984 2.3492 -0.0001 2.4509

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5384 -84.2250 -99.1292 6.4501 0.0015 -0.0005

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