GENERAL INFO

Title: 000035758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24209
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: -903.452966245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2480 1.1839 1.2901 2.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2905 -118.5927 -130.7776 1.3260 -5.7015 -3.8749

JOB |

Energies

Energy Value Units
SCF Done: -903.453032162 Eh
Zero-point correction 0.356350 Eh
Thermal correction to Energy 0.375381 Eh
Thermal correction to Enthalpy 0.376325 Eh
Thermal correction to Gibbs Free Energy 0.309610 Eh
Sum of electronic and zero-point Energies -903.096682 Eh
Sum of electronic and thermal Energies -903.077652 Eh
Sum of electronic and thermal Enthalpies -903.076707 Eh
Sum of electronic and thermal Free Energies -903.143422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1752 1.1749 -1.3637 2.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4495 -118.5575 -129.9633 -1.2494 -6.3337 4.0073

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