GENERAL INFO

Title: 000035426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1030.59098123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2276 3.9600 3.0019 4.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1298 -134.3207 -135.5484 6.4827 -6.9612 2.1015

JOB |

Energies

Energy Value Units
SCF Done: -1030.59096625 Eh
Zero-point correction 0.324278 Eh
Thermal correction to Energy 0.344652 Eh
Thermal correction to Enthalpy 0.345597 Eh
Thermal correction to Gibbs Free Energy 0.270914 Eh
Sum of electronic and zero-point Energies -1030.266688 Eh
Sum of electronic and thermal Energies -1030.246314 Eh
Sum of electronic and thermal Enthalpies -1030.245370 Eh
Sum of electronic and thermal Free Energies -1030.320053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2730 4.3010 -2.4841 4.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0858 -133.1446 -136.3861 -5.7510 -7.5095 -1.8805

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