GENERAL INFO

Title: 000084787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 N 3 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: -822.852050936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4236 1.2969 0.4011 2.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6471 -108.3795 -123.7758 0.2363 -1.3785 0.3087

JOB |

Energies

Energy Value Units
SCF Done: -822.851979404 Eh
Zero-point correction 0.352815 Eh
Thermal correction to Energy 0.371990 Eh
Thermal correction to Enthalpy 0.372934 Eh
Thermal correction to Gibbs Free Energy 0.302586 Eh
Sum of electronic and zero-point Energies -822.499164 Eh
Sum of electronic and thermal Energies -822.479989 Eh
Sum of electronic and thermal Enthalpies -822.479045 Eh
Sum of electronic and thermal Free Energies -822.549393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4679 0.1977 1.2597 2.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3517 -121.9306 -108.9032 5.9644 -1.3804 2.7075

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