GENERAL INFO

Title: 000072064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46078
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: -1000.60776539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4540 -0.0630 2.6129 2.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1514 -131.5203 -142.7356 -1.4099 1.9956 0.8554

JOB |

Energies

Energy Value Units
SCF Done: -1000.60776216 Eh
Zero-point correction 0.458803 Eh
Thermal correction to Energy 0.483366 Eh
Thermal correction to Enthalpy 0.484310 Eh
Thermal correction to Gibbs Free Energy 0.400305 Eh
Sum of electronic and zero-point Energies -1000.148959 Eh
Sum of electronic and thermal Energies -1000.124396 Eh
Sum of electronic and thermal Enthalpies -1000.123452 Eh
Sum of electronic and thermal Free Energies -1000.207457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4108 -0.0502 -2.6369 2.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3778 -130.8838 -143.0103 1.9049 1.8258 0.2006

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