GENERAL INFO

Title: 000156467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -1031.77398265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0371 -1.4388 2.6726 3.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0114 -132.4868 -131.6618 2.4190 -11.2594 1.1410

JOB |

Energies

Energy Value Units
SCF Done: -1031.77394936 Eh
Zero-point correction 0.346417 Eh
Thermal correction to Energy 0.367873 Eh
Thermal correction to Enthalpy 0.368817 Eh
Thermal correction to Gibbs Free Energy 0.292434 Eh
Sum of electronic and zero-point Energies -1031.427532 Eh
Sum of electronic and thermal Energies -1031.406077 Eh
Sum of electronic and thermal Enthalpies -1031.405132 Eh
Sum of electronic and thermal Free Energies -1031.481515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1294 -1.0412 2.7823 3.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3746 -132.0950 -130.0422 0.1738 -10.8259 2.6408

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