GENERAL INFO

Title: 000132954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -752.213036701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2742 0.6182 -0.5910 0.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6630 -110.4134 -110.4862 -2.1321 -5.6728 -0.6842

JOB |

Energies

Energy Value Units
SCF Done: -752.213001497 Eh
Zero-point correction 0.341003 Eh
Thermal correction to Energy 0.357929 Eh
Thermal correction to Enthalpy 0.358873 Eh
Thermal correction to Gibbs Free Energy 0.295744 Eh
Sum of electronic and zero-point Energies -751.871998 Eh
Sum of electronic and thermal Energies -751.855073 Eh
Sum of electronic and thermal Enthalpies -751.854129 Eh
Sum of electronic and thermal Free Energies -751.917257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3561 0.5694 0.5957 0.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9301 -111.1609 -110.6223 1.7479 -5.4624 1.4413

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