GENERAL INFO

Title: 000208365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -840.172816196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1674 -0.0298 5.3648 5.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8177 -106.5582 -108.3945 -3.5283 8.3384 2.3230

JOB |

Energies

Energy Value Units
SCF Done: -840.172838072 Eh
Zero-point correction 0.294737 Eh
Thermal correction to Energy 0.311796 Eh
Thermal correction to Enthalpy 0.312740 Eh
Thermal correction to Gibbs Free Energy 0.248854 Eh
Sum of electronic and zero-point Energies -839.878101 Eh
Sum of electronic and thermal Energies -839.861042 Eh
Sum of electronic and thermal Enthalpies -839.860098 Eh
Sum of electronic and thermal Free Energies -839.923984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0854 2.0797 4.9467 5.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5696 -105.2476 -109.3637 -0.1264 8.8912 0.9776

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