GENERAL INFO

Title: 000247404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150014
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: -633.307847304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.1606 0.0010 1.1606

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2209 -83.4127 -99.2136 0.0000 -0.0007 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -633.307847304 Eh
Zero-point correction 0.233158 Eh
Thermal correction to Energy 0.246144 Eh
Thermal correction to Enthalpy 0.247088 Eh
Thermal correction to Gibbs Free Energy 0.194187 Eh
Sum of electronic and zero-point Energies -633.074690 Eh
Sum of electronic and thermal Energies -633.061703 Eh
Sum of electronic and thermal Enthalpies -633.060759 Eh
Sum of electronic and thermal Free Energies -633.113661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.1606 0.0010 1.1606

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2209 -83.2476 -99.2136 0.0000 -0.0007 0.0029

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