GENERAL INFO

Title: 000159057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 3 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: -970.473670214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2722 -0.0999 -5.5278 8.3611

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2007 -132.5911 -115.9106 -35.4536 2.8103 1.5098

JOB |

Energies

Energy Value Units
SCF Done: -970.473675857 Eh
Zero-point correction 0.300436 Eh
Thermal correction to Energy 0.320542 Eh
Thermal correction to Enthalpy 0.321486 Eh
Thermal correction to Gibbs Free Energy 0.248836 Eh
Sum of electronic and zero-point Energies -970.173240 Eh
Sum of electronic and thermal Energies -970.153134 Eh
Sum of electronic and thermal Enthalpies -970.152190 Eh
Sum of electronic and thermal Free Energies -970.224840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1434 -2.6945 -4.9910 8.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7622 -136.2663 -116.5188 -30.0846 11.6106 7.9150

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