GENERAL INFO

Title: 000276657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO
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: -863.035871349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5424 -2.4345 -1.8200 3.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9329 -111.3472 -125.9077 12.3934 1.5005 -2.8812

JOB |

Energies

Energy Value Units
SCF Done: -863.035860680 Eh
Zero-point correction 0.306407 Eh
Thermal correction to Energy 0.323817 Eh
Thermal correction to Enthalpy 0.324761 Eh
Thermal correction to Gibbs Free Energy 0.261710 Eh
Sum of electronic and zero-point Energies -862.729453 Eh
Sum of electronic and thermal Energies -862.712044 Eh
Sum of electronic and thermal Enthalpies -862.711100 Eh
Sum of electronic and thermal Free Energies -862.774151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5016 2.4572 1.8236 3.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3801 -111.5451 -126.0078 -12.2824 -1.3356 -2.9796

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