GENERAL INFO

Title: 000088572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 O 2
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: -955.391914891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4639 0.4206 -1.6542 2.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3020 -118.8205 -134.1523 -1.2860 13.9371 4.7894

JOB |

Energies

Energy Value Units
SCF Done: -955.391929140 Eh
Zero-point correction 0.319316 Eh
Thermal correction to Energy 0.339430 Eh
Thermal correction to Enthalpy 0.340374 Eh
Thermal correction to Gibbs Free Energy 0.268164 Eh
Sum of electronic and zero-point Energies -955.072613 Eh
Sum of electronic and thermal Energies -955.052499 Eh
Sum of electronic and thermal Enthalpies -955.051555 Eh
Sum of electronic and thermal Free Energies -955.123766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5014 -0.5440 -1.5588 2.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1403 -118.0706 -135.9707 -1.9942 -12.1755 -2.6215

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