GENERAL INFO

Title: 000057927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 1 O 1
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: -903.472264431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8622 0.2267 2.5165 7.3126

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9299 -127.5264 -122.7305 -4.1662 -1.6902 2.5224

JOB |

Energies

Energy Value Units
SCF Done: -903.472256019 Eh
Zero-point correction 0.356381 Eh
Thermal correction to Energy 0.376132 Eh
Thermal correction to Enthalpy 0.377077 Eh
Thermal correction to Gibbs Free Energy 0.303325 Eh
Sum of electronic and zero-point Energies -903.115875 Eh
Sum of electronic and thermal Energies -903.096124 Eh
Sum of electronic and thermal Enthalpies -903.095179 Eh
Sum of electronic and thermal Free Energies -903.168931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8722 0.3804 2.4715 7.3130

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5484 -127.8880 -122.9500 -1.4133 1.2905 -2.6998

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