GENERAL INFO

Title: 000238519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2
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: -843.159156883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0327 0.3669 -0.5274 0.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1828 -109.4432 -128.6176 0.7969 0.5535 8.9180

JOB |

Energies

Energy Value Units
SCF Done: -843.159100584 Eh
Zero-point correction 0.317682 Eh
Thermal correction to Energy 0.335454 Eh
Thermal correction to Enthalpy 0.336398 Eh
Thermal correction to Gibbs Free Energy 0.267485 Eh
Sum of electronic and zero-point Energies -842.841418 Eh
Sum of electronic and thermal Energies -842.823647 Eh
Sum of electronic and thermal Enthalpies -842.822703 Eh
Sum of electronic and thermal Free Energies -842.891616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0087 -0.3796 0.5193 0.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2420 -109.7928 -128.2273 -0.1614 0.0108 9.3479

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