GENERAL INFO

Title: 000268032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO2
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: -938.203562534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6273 -0.0131 4.1487 6.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2218 -126.1269 -125.8859 -0.2837 2.2307 1.3830

JOB |

Energies

Energy Value Units
SCF Done: -938.203490778 Eh
Zero-point correction 0.310540 Eh
Thermal correction to Energy 0.327641 Eh
Thermal correction to Enthalpy 0.328585 Eh
Thermal correction to Gibbs Free Energy 0.265207 Eh
Sum of electronic and zero-point Energies -937.892951 Eh
Sum of electronic and thermal Energies -937.875850 Eh
Sum of electronic and thermal Enthalpies -937.874905 Eh
Sum of electronic and thermal Free Energies -937.938284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7913 -0.5071 -3.8832 6.9911

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6727 -125.8370 -125.6602 -1.6870 -1.1572 1.7872

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