GENERAL INFO

Title: 000249465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19NO
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: -902.293902792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9583 -2.1091 0.8802 2.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8433 -117.0119 -134.0023 0.1780 1.1225 -3.1623

JOB |

Energies

Energy Value Units
SCF Done: -902.293895913 Eh
Zero-point correction 0.333289 Eh
Thermal correction to Energy 0.351811 Eh
Thermal correction to Enthalpy 0.352755 Eh
Thermal correction to Gibbs Free Energy 0.287729 Eh
Sum of electronic and zero-point Energies -901.960607 Eh
Sum of electronic and thermal Energies -901.942085 Eh
Sum of electronic and thermal Enthalpies -901.941141 Eh
Sum of electronic and thermal Free Energies -902.006167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9608 2.0527 -1.0027 2.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9360 -117.3699 -133.6612 0.0461 -0.7101 -4.0257

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