GENERAL INFO

Title: 000167126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 N 4 O 3
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: -1030.43594618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8652 -2.6417 1.7429 5.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3197 -113.0248 -131.7337 11.1788 -12.6565 -0.8923

JOB |

Energies

Energy Value Units
SCF Done: -1030.43596525 Eh
Zero-point correction 0.403750 Eh
Thermal correction to Energy 0.428308 Eh
Thermal correction to Enthalpy 0.429252 Eh
Thermal correction to Gibbs Free Energy 0.347700 Eh
Sum of electronic and zero-point Energies -1030.032215 Eh
Sum of electronic and thermal Energies -1030.007657 Eh
Sum of electronic and thermal Enthalpies -1030.006713 Eh
Sum of electronic and thermal Free Energies -1030.088265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8008 -2.8107 -1.6536 5.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3130 -113.1477 -132.4976 -12.7301 -12.5605 -1.2563

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