GENERAL INFO

Title: 000023552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 1 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: -902.298373298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6521 1.0259 0.6147 2.0396

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9252 -117.1999 -127.5904 1.8562 0.1049 -1.4874

JOB |

Energies

Energy Value Units
SCF Done: -902.298376428 Eh
Zero-point correction 0.335547 Eh
Thermal correction to Energy 0.353246 Eh
Thermal correction to Enthalpy 0.354190 Eh
Thermal correction to Gibbs Free Energy 0.288722 Eh
Sum of electronic and zero-point Energies -901.962829 Eh
Sum of electronic and thermal Energies -901.945130 Eh
Sum of electronic and thermal Enthalpies -901.944186 Eh
Sum of electronic and thermal Free Energies -902.009655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4327 -1.3129 0.6161 2.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9265 -118.4014 -127.6214 3.2605 0.1468 1.5417

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