GENERAL INFO

Title: 000235080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H30N6O2
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: -1067.17940872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0942 0.8466 2.2735 2.6614

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9635 -128.7620 -140.0691 1.3900 11.4724 0.2422

JOB |

Energies

Energy Value Units
SCF Done: -1067.17941577 Eh
Zero-point correction 0.456008 Eh
Thermal correction to Energy 0.483559 Eh
Thermal correction to Enthalpy 0.484503 Eh
Thermal correction to Gibbs Free Energy 0.392110 Eh
Sum of electronic and zero-point Energies -1066.723408 Eh
Sum of electronic and thermal Energies -1066.695857 Eh
Sum of electronic and thermal Enthalpies -1066.694913 Eh
Sum of electronic and thermal Free Energies -1066.787306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0977 1.0226 2.1986 2.6616

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3766 -128.7594 -140.1688 2.0642 10.7897 -0.5759

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