GENERAL INFO

Title: 000036118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23988
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: -865.208802890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2664 -0.0606 0.5516 3.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6989 -124.3236 -124.2223 0.0396 3.2521 0.7129

JOB |

Energies

Energy Value Units
SCF Done: -865.208774727 Eh
Zero-point correction 0.335582 Eh
Thermal correction to Energy 0.354111 Eh
Thermal correction to Enthalpy 0.355055 Eh
Thermal correction to Gibbs Free Energy 0.287394 Eh
Sum of electronic and zero-point Energies -864.873193 Eh
Sum of electronic and thermal Energies -864.854664 Eh
Sum of electronic and thermal Enthalpies -864.853719 Eh
Sum of electronic and thermal Free Energies -864.921380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2674 -0.0126 0.5493 3.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7357 -124.1761 -124.3983 0.3006 -3.4642 -0.6891

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