GENERAL INFO

Title: 000118870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 2 O 3
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: -1106.67769796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4705 -3.9118 0.0727 8.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2536 -147.6066 -150.3560 0.6538 -1.5707 0.4714

JOB |

Energies

Energy Value Units
SCF Done: -1106.67769312 Eh
Zero-point correction 0.335233 Eh
Thermal correction to Energy 0.356792 Eh
Thermal correction to Enthalpy 0.357736 Eh
Thermal correction to Gibbs Free Energy 0.283117 Eh
Sum of electronic and zero-point Energies -1106.342460 Eh
Sum of electronic and thermal Energies -1106.320901 Eh
Sum of electronic and thermal Enthalpies -1106.319957 Eh
Sum of electronic and thermal Free Energies -1106.394576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4877 -3.8793 0.0321 8.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6040 -147.3890 -150.3381 1.5982 -2.0901 0.5291

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