GENERAL INFO

Title: 000065001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38744
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: -1030.62990993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0639 6.7827 1.0603 6.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9931 -133.6970 -139.7618 5.6408 3.5393 -2.7226

JOB |

Energies

Energy Value Units
SCF Done: -1030.62987817 Eh
Zero-point correction 0.324265 Eh
Thermal correction to Energy 0.345403 Eh
Thermal correction to Enthalpy 0.346347 Eh
Thermal correction to Gibbs Free Energy 0.271484 Eh
Sum of electronic and zero-point Energies -1030.305614 Eh
Sum of electronic and thermal Energies -1030.284475 Eh
Sum of electronic and thermal Enthalpies -1030.283531 Eh
Sum of electronic and thermal Free Energies -1030.358394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6227 6.8715 -0.8152 6.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1410 -134.8370 -139.6364 -4.1039 2.5352 3.1111

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