GENERAL INFO

Title: 000057759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35769
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: -1000.64668891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3470 -3.3218 0.5371 4.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5494 -143.4312 -143.3370 8.7591 3.0031 -1.2187

JOB |

Energies

Energy Value Units
SCF Done: -1000.64666785 Eh
Zero-point correction 0.459852 Eh
Thermal correction to Energy 0.483765 Eh
Thermal correction to Enthalpy 0.484709 Eh
Thermal correction to Gibbs Free Energy 0.403214 Eh
Sum of electronic and zero-point Energies -1000.186816 Eh
Sum of electronic and thermal Energies -1000.162903 Eh
Sum of electronic and thermal Enthalpies -1000.161959 Eh
Sum of electronic and thermal Free Energies -1000.243454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3703 -3.3306 -0.2747 4.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2090 -143.7053 -143.5214 -8.0417 3.5374 1.3181

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