GENERAL INFO

Title: 000208529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121984
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: -1032.67931347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8990 -0.6784 -0.3215 2.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2429 -135.0428 -135.6771 -3.3169 12.1158 -6.2485

JOB |

Energies

Energy Value Units
SCF Done: -1032.67933181 Eh
Zero-point correction 0.355298 Eh
Thermal correction to Energy 0.375538 Eh
Thermal correction to Enthalpy 0.376483 Eh
Thermal correction to Gibbs Free Energy 0.302798 Eh
Sum of electronic and zero-point Energies -1032.324034 Eh
Sum of electronic and thermal Energies -1032.303793 Eh
Sum of electronic and thermal Enthalpies -1032.302849 Eh
Sum of electronic and thermal Free Energies -1032.376534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7063 0.8466 -0.7376 2.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8438 -127.6197 -141.8456 -6.8085 -8.3850 5.0510

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