GENERAL INFO

Title: 000212940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21N2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -844.787371306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6105 -1.3713 0.0353 2.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.2590 -106.8014 -113.6599 -0.1908 1.1265 -13.3572

JOB |

Energies

Energy Value Units
SCF Done: -844.787318383 Eh
Zero-point correction 0.352568 Eh
Thermal correction to Energy 0.372091 Eh
Thermal correction to Enthalpy 0.373035 Eh
Thermal correction to Gibbs Free Energy 0.304472 Eh
Sum of electronic and zero-point Energies -844.434751 Eh
Sum of electronic and thermal Energies -844.415227 Eh
Sum of electronic and thermal Enthalpies -844.414283 Eh
Sum of electronic and thermal Free Energies -844.482847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0057 -0.8482 0.2381 1.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.5868 -96.5624 -124.1330 -1.1940 0.6991 0.5487

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