GENERAL INFO

Title: 000091819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 2 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: -957.603272851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6027 -1.4376 -1.2874 3.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6140 -133.8581 -125.1502 -4.6322 -23.3948 -8.2184

JOB |

Energies

Energy Value Units
SCF Done: -957.603191191 Eh
Zero-point correction 0.353367 Eh
Thermal correction to Energy 0.372342 Eh
Thermal correction to Enthalpy 0.373286 Eh
Thermal correction to Gibbs Free Energy 0.303879 Eh
Sum of electronic and zero-point Energies -957.249825 Eh
Sum of electronic and thermal Energies -957.230849 Eh
Sum of electronic and thermal Enthalpies -957.229905 Eh
Sum of electronic and thermal Free Energies -957.299312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5613 -1.8353 0.7538 3.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9711 -134.1560 -125.4486 -22.8327 -6.2416 8.7046

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