GENERAL INFO

Title: 000007065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 3
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: -975.735571921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2231 -0.8975 0.0469 0.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5804 -132.0066 -141.2863 2.8638 2.5141 -1.3826

JOB |

Energies

Energy Value Units
SCF Done: -975.735496259 Eh
Zero-point correction 0.370448 Eh
Thermal correction to Energy 0.390068 Eh
Thermal correction to Enthalpy 0.391012 Eh
Thermal correction to Gibbs Free Energy 0.320083 Eh
Sum of electronic and zero-point Energies -975.365049 Eh
Sum of electronic and thermal Energies -975.345428 Eh
Sum of electronic and thermal Enthalpies -975.344484 Eh
Sum of electronic and thermal Free Energies -975.415413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4429 -0.8108 0.0625 0.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2670 -134.0119 -141.6323 4.6640 2.0177 -2.1765

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