GENERAL INFO

Title: 000147305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78136
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: -840.266264406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7168 4.5826 -0.9301 4.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1989 -98.8474 -111.3638 17.8640 -6.2757 -0.9204

JOB |

Energies

Energy Value Units
SCF Done: -840.266191565 Eh
Zero-point correction 0.296272 Eh
Thermal correction to Energy 0.313468 Eh
Thermal correction to Enthalpy 0.314412 Eh
Thermal correction to Gibbs Free Energy 0.248500 Eh
Sum of electronic and zero-point Energies -839.969919 Eh
Sum of electronic and thermal Energies -839.952724 Eh
Sum of electronic and thermal Enthalpies -839.951779 Eh
Sum of electronic and thermal Free Energies -840.017691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6740 4.6897 0.1250 4.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0486 -98.4576 -111.2284 -19.3321 -3.1309 -0.8386

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