GENERAL INFO

Title: 000154751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 1 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: -938.202894770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8466 -3.7457 -0.0122 3.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9412 -106.9456 -138.3544 -5.7126 -4.4800 -4.2814

JOB |

Energies

Energy Value Units
SCF Done: -938.202891631 Eh
Zero-point correction 0.308338 Eh
Thermal correction to Energy 0.327453 Eh
Thermal correction to Enthalpy 0.328398 Eh
Thermal correction to Gibbs Free Energy 0.261600 Eh
Sum of electronic and zero-point Energies -937.894553 Eh
Sum of electronic and thermal Energies -937.875438 Eh
Sum of electronic and thermal Enthalpies -937.874494 Eh
Sum of electronic and thermal Free Energies -937.941292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8163 3.7522 -0.0449 3.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8534 -107.7668 -138.4405 -5.7623 4.4174 4.0492

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