GENERAL INFO

Title: 000234547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19NO2
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: -939.351088261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3952 3.2602 -1.3179 4.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1163 -132.6655 -126.9695 -3.8432 -2.0396 1.8774

JOB |

Energies

Energy Value Units
SCF Done: -939.351102570 Eh
Zero-point correction 0.333207 Eh
Thermal correction to Energy 0.351948 Eh
Thermal correction to Enthalpy 0.352893 Eh
Thermal correction to Gibbs Free Energy 0.284704 Eh
Sum of electronic and zero-point Energies -939.017896 Eh
Sum of electronic and thermal Energies -938.999154 Eh
Sum of electronic and thermal Enthalpies -938.998210 Eh
Sum of electronic and thermal Free Energies -939.066398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2660 3.1678 1.7117 4.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0225 -131.0691 -127.5508 5.0203 -1.8068 -2.6370

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