GENERAL INFO

Title: 000051182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 N 2 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: -999.428958702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2643 0.8375 -3.6195 3.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1680 -133.1987 -150.3510 -6.1834 2.5037 -4.3290

JOB |

Energies

Energy Value Units
SCF Done: -999.429004803 Eh
Zero-point correction 0.439077 Eh
Thermal correction to Energy 0.461674 Eh
Thermal correction to Enthalpy 0.462618 Eh
Thermal correction to Gibbs Free Energy 0.385500 Eh
Sum of electronic and zero-point Energies -998.989928 Eh
Sum of electronic and thermal Energies -998.967331 Eh
Sum of electronic and thermal Enthalpies -998.966387 Eh
Sum of electronic and thermal Free Energies -999.043504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5009 -0.6118 -3.6404 3.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6786 -135.0593 -150.4192 -0.8490 -2.0752 4.3117

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