GENERAL INFO

Title: 000178665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104460
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: -880.251182792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4617 1.0769 5.1130 5.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3734 -124.3087 -123.6298 0.8732 -19.3995 1.8146

JOB |

Energies

Energy Value Units
SCF Done: -880.251177024 Eh
Zero-point correction 0.315717 Eh
Thermal correction to Energy 0.334297 Eh
Thermal correction to Enthalpy 0.335241 Eh
Thermal correction to Gibbs Free Energy 0.265785 Eh
Sum of electronic and zero-point Energies -879.935460 Eh
Sum of electronic and thermal Energies -879.916880 Eh
Sum of electronic and thermal Enthalpies -879.915936 Eh
Sum of electronic and thermal Free Energies -879.985393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3187 -5.0385 1.5217 5.4260

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1916 -122.6784 -126.6531 -16.6276 9.3539 1.8855

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