GENERAL INFO

Title: 000292443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181129
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: -938.150567544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0946 -1.1126 -1.8648 2.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3755 -116.3731 -134.2707 -0.6229 1.4061 -1.9530

JOB |

Energies

Energy Value Units
SCF Done: -938.150570172 Eh
Zero-point correction 0.307281 Eh
Thermal correction to Energy 0.326810 Eh
Thermal correction to Enthalpy 0.327754 Eh
Thermal correction to Gibbs Free Energy 0.257618 Eh
Sum of electronic and zero-point Energies -937.843289 Eh
Sum of electronic and thermal Energies -937.823760 Eh
Sum of electronic and thermal Enthalpies -937.822816 Eh
Sum of electronic and thermal Free Energies -937.892952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1127 -1.1210 1.8490 2.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7752 -116.3564 -134.3443 1.3723 1.1312 2.2725

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