GENERAL INFO

Title: 000047176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 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: -802.267808484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0577 -1.3896 0.5587 1.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1938 -104.4019 -108.3672 -8.9575 1.9970 -2.9013

JOB |

Energies

Energy Value Units
SCF Done: -802.267793054 Eh
Zero-point correction 0.286957 Eh
Thermal correction to Energy 0.305406 Eh
Thermal correction to Enthalpy 0.306350 Eh
Thermal correction to Gibbs Free Energy 0.240270 Eh
Sum of electronic and zero-point Energies -801.980836 Eh
Sum of electronic and thermal Energies -801.962388 Eh
Sum of electronic and thermal Enthalpies -801.961443 Eh
Sum of electronic and thermal Free Energies -802.027523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0266 1.4802 -0.2327 1.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5785 -104.1420 -109.3173 8.9074 -0.7317 -2.8086

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