GENERAL INFO

Title: 000107896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84710
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: -970.448013405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0901 0.5630 -1.1704 2.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7221 -102.3826 -127.7349 -3.7780 -1.3129 -12.7880

JOB |

Energies

Energy Value Units
SCF Done: -970.448021718 Eh
Zero-point correction 0.298871 Eh
Thermal correction to Energy 0.318080 Eh
Thermal correction to Enthalpy 0.319025 Eh
Thermal correction to Gibbs Free Energy 0.248301 Eh
Sum of electronic and zero-point Energies -970.149151 Eh
Sum of electronic and thermal Energies -970.129941 Eh
Sum of electronic and thermal Enthalpies -970.128997 Eh
Sum of electronic and thermal Free Energies -970.199720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0864 -0.6842 -1.1105 2.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3980 -100.1194 -130.1705 -3.4783 1.6769 9.8248

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