GENERAL INFO

Title: 000257808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O
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: -880.273835481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0413 -5.1322 1.1639 10.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0292 -125.8690 -121.5654 20.5718 -3.8291 5.4666

JOB |

Energies

Energy Value Units
SCF Done: -880.273840495 Eh
Zero-point correction 0.316350 Eh
Thermal correction to Energy 0.334673 Eh
Thermal correction to Enthalpy 0.335617 Eh
Thermal correction to Gibbs Free Energy 0.269561 Eh
Sum of electronic and zero-point Energies -879.957490 Eh
Sum of electronic and thermal Energies -879.939167 Eh
Sum of electronic and thermal Enthalpies -879.938223 Eh
Sum of electronic and thermal Free Energies -880.004279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0085 5.2190 1.0235 10.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3317 -126.6363 -121.3104 21.5699 3.4143 -5.4283

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