GENERAL INFO

Title: 000009110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 11 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: -784.365012460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0931 2.3969 0.0000 3.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2375 -101.7125 -122.1567 -10.4410 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -784.365031618 Eh
Zero-point correction 0.238442 Eh
Thermal correction to Energy 0.251260 Eh
Thermal correction to Enthalpy 0.252204 Eh
Thermal correction to Gibbs Free Energy 0.199620 Eh
Sum of electronic and zero-point Energies -784.126589 Eh
Sum of electronic and thermal Energies -784.113771 Eh
Sum of electronic and thermal Enthalpies -784.112827 Eh
Sum of electronic and thermal Free Energies -784.165412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0761 2.4116 0.0000 3.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1506 -101.8752 -122.1571 10.4718 -0.0001 0.0001

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