GENERAL INFO

Title: 000290955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13N
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: -785.539251734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.9325 -0.0003 2.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5654 -98.7956 -121.4156 0.0001 -0.0001 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -785.539251734 Eh
Zero-point correction 0.258998 Eh
Thermal correction to Energy 0.272832 Eh
Thermal correction to Enthalpy 0.273777 Eh
Thermal correction to Gibbs Free Energy 0.218473 Eh
Sum of electronic and zero-point Energies -785.280254 Eh
Sum of electronic and thermal Energies -785.266419 Eh
Sum of electronic and thermal Enthalpies -785.265475 Eh
Sum of electronic and thermal Free Energies -785.320779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.9325 0.0003 2.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5654 -98.8545 -121.4156 0.0000 0.0001 -0.0026

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