GENERAL INFO

Title: 000096108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 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: -787.890146856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1189 -2.7608 -1.0013 2.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0659 -123.7863 -108.2076 0.6149 -1.1448 -2.6291

JOB |

Energies

Energy Value Units
SCF Done: -787.890078995 Eh
Zero-point correction 0.301600 Eh
Thermal correction to Energy 0.317282 Eh
Thermal correction to Enthalpy 0.318226 Eh
Thermal correction to Gibbs Free Energy 0.255181 Eh
Sum of electronic and zero-point Energies -787.588479 Eh
Sum of electronic and thermal Energies -787.572797 Eh
Sum of electronic and thermal Enthalpies -787.571853 Eh
Sum of electronic and thermal Free Energies -787.634898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2073 -2.6068 -1.3410 2.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9674 -122.6696 -109.3731 1.0363 -1.2899 -4.5721

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