GENERAL INFO

Title: 000094020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 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: -865.193688442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6314 0.4437 -0.4103 0.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5266 -117.0692 -129.8074 1.9098 -0.2137 -3.2509

JOB |

Energies

Energy Value Units
SCF Done: -865.193708897 Eh
Zero-point correction 0.337538 Eh
Thermal correction to Energy 0.354746 Eh
Thermal correction to Enthalpy 0.355690 Eh
Thermal correction to Gibbs Free Energy 0.291215 Eh
Sum of electronic and zero-point Energies -864.856170 Eh
Sum of electronic and thermal Energies -864.838963 Eh
Sum of electronic and thermal Enthalpies -864.838019 Eh
Sum of electronic and thermal Free Energies -864.902493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6031 -0.5140 -0.3670 0.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6101 -116.3321 -130.4189 1.7489 0.2396 1.5328

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