GENERAL INFO

Title: 000282063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25N3O
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: -748.840573643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4806 -5.0808 -2.9642 5.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0299 -100.8266 -105.9490 17.5308 2.9458 -4.7770

JOB |

Energies

Energy Value Units
SCF Done: -748.840641597 Eh
Zero-point correction 0.371250 Eh
Thermal correction to Energy 0.389845 Eh
Thermal correction to Enthalpy 0.390789 Eh
Thermal correction to Gibbs Free Energy 0.324386 Eh
Sum of electronic and zero-point Energies -748.469392 Eh
Sum of electronic and thermal Energies -748.450797 Eh
Sum of electronic and thermal Enthalpies -748.449852 Eh
Sum of electronic and thermal Free Energies -748.516256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7195 -5.6467 1.5582 5.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6075 -103.0206 -103.3443 -18.7656 -1.1924 3.5364

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