GENERAL INFO

Title: 000160755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -751.015743670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0190 1.1412 -0.6576 1.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0260 -97.9031 -107.3381 -4.8675 -2.5524 4.7166

JOB |

Energies

Energy Value Units
SCF Done: -751.015777614 Eh
Zero-point correction 0.318441 Eh
Thermal correction to Energy 0.335308 Eh
Thermal correction to Enthalpy 0.336252 Eh
Thermal correction to Gibbs Free Energy 0.273261 Eh
Sum of electronic and zero-point Energies -750.697336 Eh
Sum of electronic and thermal Energies -750.680470 Eh
Sum of electronic and thermal Enthalpies -750.679525 Eh
Sum of electronic and thermal Free Energies -750.742517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1992 -1.1261 0.6524 1.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9498 -100.2370 -107.2757 6.5541 3.4697 4.3156

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