GENERAL INFO

Title: 000035455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 2 O 2
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: -1032.69554674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2164 -2.3761 1.3075 2.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3690 -141.8751 -135.5341 4.6768 1.4800 -1.1363

JOB |

Energies

Energy Value Units
SCF Done: -1032.69550793 Eh
Zero-point correction 0.350689 Eh
Thermal correction to Energy 0.372926 Eh
Thermal correction to Enthalpy 0.373871 Eh
Thermal correction to Gibbs Free Energy 0.296967 Eh
Sum of electronic and zero-point Energies -1032.344819 Eh
Sum of electronic and thermal Energies -1032.322581 Eh
Sum of electronic and thermal Enthalpies -1032.321637 Eh
Sum of electronic and thermal Free Energies -1032.398541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2933 2.3172 1.3396 2.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5724 -142.2036 -135.6598 4.4517 -1.1978 1.3227

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