GENERAL INFO

Title: 000206152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO2
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: -940.530897719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6952 -0.5282 -2.3795 3.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8141 -117.3238 -133.6722 -8.5289 -2.5670 -11.8780

JOB |

Energies

Energy Value Units
SCF Done: -940.530978537 Eh
Zero-point correction 0.352996 Eh
Thermal correction to Energy 0.373503 Eh
Thermal correction to Enthalpy 0.374447 Eh
Thermal correction to Gibbs Free Energy 0.304118 Eh
Sum of electronic and zero-point Energies -940.177982 Eh
Sum of electronic and thermal Energies -940.157475 Eh
Sum of electronic and thermal Enthalpies -940.156531 Eh
Sum of electronic and thermal Free Energies -940.226860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8002 0.2155 -2.3061 3.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8793 -115.0641 -134.4019 -8.9480 4.6756 10.7103

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