GENERAL INFO

Title: 000138365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 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: -748.062718487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5004 -0.4050 1.9031 2.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7068 -96.0957 -94.9110 6.6869 0.1802 1.7740

JOB |

Energies

Energy Value Units
SCF Done: -748.062737492 Eh
Zero-point correction 0.291618 Eh
Thermal correction to Energy 0.310406 Eh
Thermal correction to Enthalpy 0.311350 Eh
Thermal correction to Gibbs Free Energy 0.243697 Eh
Sum of electronic and zero-point Energies -747.771119 Eh
Sum of electronic and thermal Energies -747.752331 Eh
Sum of electronic and thermal Enthalpies -747.751387 Eh
Sum of electronic and thermal Free Energies -747.819040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5767 0.4284 1.8764 2.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7114 -96.0811 -95.1809 6.8434 0.0903 -1.6225

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