GENERAL INFO

Title: 000058133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -916.392424228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4629 -0.7082 0.5242 2.6158

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4602 -97.0353 -130.7351 -3.2989 -0.0646 10.9185

JOB |

Energies

Energy Value Units
SCF Done: -916.392425825 Eh
Zero-point correction 0.305602 Eh
Thermal correction to Energy 0.325303 Eh
Thermal correction to Enthalpy 0.326247 Eh
Thermal correction to Gibbs Free Energy 0.253733 Eh
Sum of electronic and zero-point Energies -916.086823 Eh
Sum of electronic and thermal Energies -916.067123 Eh
Sum of electronic and thermal Enthalpies -916.066179 Eh
Sum of electronic and thermal Free Energies -916.138693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4613 -0.5792 0.6700 2.6158

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1201 -95.6412 -132.3129 -3.8469 1.0621 7.9007

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