GENERAL INFO

Title: 000053618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 O 1
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: -880.256717137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4328 -1.2226 -1.6794 6.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4577 -121.2198 -114.9833 -7.5678 -10.9088 5.3541

JOB |

Energies

Energy Value Units
SCF Done: -880.256635281 Eh
Zero-point correction 0.315313 Eh
Thermal correction to Energy 0.333835 Eh
Thermal correction to Enthalpy 0.334779 Eh
Thermal correction to Gibbs Free Energy 0.266168 Eh
Sum of electronic and zero-point Energies -879.941322 Eh
Sum of electronic and thermal Energies -879.922801 Eh
Sum of electronic and thermal Enthalpies -879.921857 Eh
Sum of electronic and thermal Free Energies -879.990467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4323 2.0224 0.4778 6.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0460 -112.9844 -123.2225 12.6933 3.0707 3.4658

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