GENERAL INFO

Title: 000283239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO
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: -901.074453760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5112 1.3165 -3.2997 4.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1215 -119.2188 -128.9324 -4.3886 12.0262 -1.9955

JOB |

Energies

Energy Value Units
SCF Done: -901.074443935 Eh
Zero-point correction 0.310232 Eh
Thermal correction to Energy 0.328548 Eh
Thermal correction to Enthalpy 0.329493 Eh
Thermal correction to Gibbs Free Energy 0.260840 Eh
Sum of electronic and zero-point Energies -900.764212 Eh
Sum of electronic and thermal Energies -900.745896 Eh
Sum of electronic and thermal Enthalpies -900.744951 Eh
Sum of electronic and thermal Free Energies -900.813604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4682 3.2832 2.4474 4.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4176 -125.1108 -128.5406 6.5539 7.5268 -5.2259

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