GENERAL INFO

Title: 000080185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50926
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: -955.435368084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0319 6.1230 -0.0646 6.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6732 -134.3111 -119.2479 0.0460 1.0809 0.1877

JOB |

Energies

Energy Value Units
SCF Done: -955.435545976 Eh
Zero-point correction 0.322813 Eh
Thermal correction to Energy 0.341418 Eh
Thermal correction to Enthalpy 0.342362 Eh
Thermal correction to Gibbs Free Energy 0.273639 Eh
Sum of electronic and zero-point Energies -955.112733 Eh
Sum of electronic and thermal Energies -955.094128 Eh
Sum of electronic and thermal Enthalpies -955.093184 Eh
Sum of electronic and thermal Free Energies -955.161907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0173 -6.1237 0.0415 6.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7324 -134.0304 -119.1812 -0.0290 0.2403 0.1335

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