GENERAL INFO

Title: 000264860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167065
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: -902.294453270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 5.2709 -4.8464 7.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0900 -104.5847 -132.9169 0.0023 -0.0011 -6.0703

JOB |

Energies

Energy Value Units
SCF Done: -902.294427815 Eh
Zero-point correction 0.333676 Eh
Thermal correction to Energy 0.353065 Eh
Thermal correction to Enthalpy 0.354009 Eh
Thermal correction to Gibbs Free Energy 0.281968 Eh
Sum of electronic and zero-point Energies -901.960752 Eh
Sum of electronic and thermal Energies -901.941363 Eh
Sum of electronic and thermal Enthalpies -901.940419 Eh
Sum of electronic and thermal Free Energies -902.012460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 5.4453 -4.6495 7.1602

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0905 -104.7214 -133.4750 -0.0002 -0.0010 -4.6937

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