GENERAL INFO

Title: 000072381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 3 O 2
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: -1014.31502733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2775 -1.2364 1.5694 2.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6450 -133.4418 -141.8083 -0.8128 -3.0873 3.8199

JOB |

Energies

Energy Value Units
SCF Done: -1014.31499428 Eh
Zero-point correction 0.400332 Eh
Thermal correction to Energy 0.425345 Eh
Thermal correction to Enthalpy 0.426290 Eh
Thermal correction to Gibbs Free Energy 0.342897 Eh
Sum of electronic and zero-point Energies -1013.914663 Eh
Sum of electronic and thermal Energies -1013.889649 Eh
Sum of electronic and thermal Enthalpies -1013.888705 Eh
Sum of electronic and thermal Free Energies -1013.972097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2951 1.4115 1.3969 2.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3443 -134.0850 -141.6531 0.3850 1.4087 -4.4844

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