GENERAL INFO

Title: 000029992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21156
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: -1000.65404414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9955 -0.9241 1.5989 2.0980

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0045 -132.4864 -145.6363 -0.3057 5.4490 -3.4442

JOB |

Energies

Energy Value Units
SCF Done: -1000.65401468 Eh
Zero-point correction 0.458804 Eh
Thermal correction to Energy 0.483444 Eh
Thermal correction to Enthalpy 0.484388 Eh
Thermal correction to Gibbs Free Energy 0.402986 Eh
Sum of electronic and zero-point Energies -1000.195211 Eh
Sum of electronic and thermal Energies -1000.170571 Eh
Sum of electronic and thermal Enthalpies -1000.169627 Eh
Sum of electronic and thermal Free Energies -1000.251029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1204 0.9877 -1.4729 2.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9970 -131.8840 -145.7204 1.3312 -6.1078 -2.6121

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