GENERAL INFO

Title: 000190677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114208
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: -1030.58114728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0097 -1.3329 1.2440 2.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2837 -118.3489 -131.4932 5.2819 -1.9722 -4.6599

JOB |

Energies

Energy Value Units
SCF Done: -1030.58115897 Eh
Zero-point correction 0.322284 Eh
Thermal correction to Energy 0.344027 Eh
Thermal correction to Enthalpy 0.344971 Eh
Thermal correction to Gibbs Free Energy 0.267760 Eh
Sum of electronic and zero-point Energies -1030.258875 Eh
Sum of electronic and thermal Energies -1030.237132 Eh
Sum of electronic and thermal Enthalpies -1030.236188 Eh
Sum of electronic and thermal Free Energies -1030.313399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7017 1.5281 -1.4600 2.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1244 -123.1631 -128.0543 -1.1114 5.8219 -5.9865

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