GENERAL INFO

Title: 000118311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 3 O 1
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: -823.762360440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5627 -1.0907 -3.1822 3.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6611 -107.3804 -121.0349 -1.0623 0.0557 -1.7332

JOB |

Energies

Energy Value Units
SCF Done: -823.762354353 Eh
Zero-point correction 0.358111 Eh
Thermal correction to Energy 0.377643 Eh
Thermal correction to Enthalpy 0.378587 Eh
Thermal correction to Gibbs Free Energy 0.310332 Eh
Sum of electronic and zero-point Energies -823.404244 Eh
Sum of electronic and thermal Energies -823.384711 Eh
Sum of electronic and thermal Enthalpies -823.383767 Eh
Sum of electronic and thermal Free Energies -823.452023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5431 1.1970 -3.1473 3.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8564 -107.4899 -120.9718 -1.2804 0.1855 2.2553

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