GENERAL INFO

Title: 000262762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO2
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: -976.267251870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4170 -0.1815 -2.1262 2.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7361 -124.1445 -130.2683 -2.9556 -1.7722 5.3869

JOB |

Energies

Energy Value Units
SCF Done: -976.267288724 Eh
Zero-point correction 0.316367 Eh
Thermal correction to Energy 0.335588 Eh
Thermal correction to Enthalpy 0.336532 Eh
Thermal correction to Gibbs Free Energy 0.265435 Eh
Sum of electronic and zero-point Energies -975.950922 Eh
Sum of electronic and thermal Energies -975.931701 Eh
Sum of electronic and thermal Enthalpies -975.930757 Eh
Sum of electronic and thermal Free Energies -976.001854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5185 -0.1649 2.1052 2.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6610 -124.6590 -129.7749 2.3056 -2.6800 -5.5128

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