GENERAL INFO

Title: 000208426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -896.554275774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2998 -1.5397 2.0903 4.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6201 -116.2828 -116.6052 -7.6640 -1.1220 -1.2674

JOB |

Energies

Energy Value Units
SCF Done: -896.554269023 Eh
Zero-point correction 0.317677 Eh
Thermal correction to Energy 0.337515 Eh
Thermal correction to Enthalpy 0.338459 Eh
Thermal correction to Gibbs Free Energy 0.268161 Eh
Sum of electronic and zero-point Energies -896.236592 Eh
Sum of electronic and thermal Energies -896.216754 Eh
Sum of electronic and thermal Enthalpies -896.215810 Eh
Sum of electronic and thermal Free Energies -896.286108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3106 1.6109 2.0188 4.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8860 -116.0918 -116.7335 -7.4763 1.8321 1.1124

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