GENERAL INFO

Title: 000005902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: -1001.80517609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8845 -3.0669 0.7604 3.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4165 -138.5299 -138.5686 4.9024 -0.7606 3.9200

JOB |

Energies

Energy Value Units
SCF Done: -1001.80500552 Eh
Zero-point correction 0.477361 Eh
Thermal correction to Energy 0.503688 Eh
Thermal correction to Enthalpy 0.504632 Eh
Thermal correction to Gibbs Free Energy 0.414849 Eh
Sum of electronic and zero-point Energies -1001.327644 Eh
Sum of electronic and thermal Energies -1001.301318 Eh
Sum of electronic and thermal Enthalpies -1001.300374 Eh
Sum of electronic and thermal Free Energies -1001.390157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2623 -3.1739 0.7877 3.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5165 -137.8345 -138.5395 5.3028 -1.5497 3.6270

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