GENERAL INFO

Title: 000120935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -1000.61459720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2337 -0.4624 -1.5011 1.5880

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2502 -129.3786 -148.1230 -1.4432 -1.4211 2.4538

JOB |

Energies

Energy Value Units
SCF Done: -1000.61459614 Eh
Zero-point correction 0.457341 Eh
Thermal correction to Energy 0.482284 Eh
Thermal correction to Enthalpy 0.483228 Eh
Thermal correction to Gibbs Free Energy 0.401095 Eh
Sum of electronic and zero-point Energies -1000.157255 Eh
Sum of electronic and thermal Energies -1000.132313 Eh
Sum of electronic and thermal Enthalpies -1000.131368 Eh
Sum of electronic and thermal Free Energies -1000.213502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2266 0.4576 1.5037 1.5880

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3171 -129.3998 -148.1182 1.3872 1.3434 2.5103

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