GENERAL INFO

Title: 000059165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -862.060181343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1145 -0.8153 0.5848 1.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3701 -84.5662 -128.5400 12.5342 -2.1410 7.0721

JOB |

Energies

Energy Value Units
SCF Done: -862.060148131 Eh
Zero-point correction 0.365996 Eh
Thermal correction to Energy 0.385546 Eh
Thermal correction to Enthalpy 0.386490 Eh
Thermal correction to Gibbs Free Energy 0.317364 Eh
Sum of electronic and zero-point Energies -861.694152 Eh
Sum of electronic and thermal Energies -861.674602 Eh
Sum of electronic and thermal Enthalpies -861.673658 Eh
Sum of electronic and thermal Free Energies -861.742784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6833 0.4934 -0.5628 1.8422

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8117 -36.6459 -128.5245 16.2405 -6.9979 2.1981

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