GENERAL INFO

Title: 000110819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -753.414941576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1034 0.8203 0.6355 1.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9303 -106.6384 -114.6462 -4.0040 3.7685 3.8560

JOB |

Energies

Energy Value Units
SCF Done: -753.414951126 Eh
Zero-point correction 0.361219 Eh
Thermal correction to Energy 0.380032 Eh
Thermal correction to Enthalpy 0.380976 Eh
Thermal correction to Gibbs Free Energy 0.311363 Eh
Sum of electronic and zero-point Energies -753.053733 Eh
Sum of electronic and thermal Energies -753.034919 Eh
Sum of electronic and thermal Enthalpies -753.033975 Eh
Sum of electronic and thermal Free Energies -753.103588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1435 -0.8691 0.5583 1.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5845 -106.4116 -115.3086 -3.7937 -4.0523 -3.2594

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