GENERAL INFO

Title: 000227778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142912
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: -976.284087414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0465 1.6467 0.8744 2.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9911 -118.3576 -141.0385 -5.2442 5.4977 3.7937

JOB |

Energies

Energy Value Units
SCF Done: -976.284085732 Eh
Zero-point correction 0.315388 Eh
Thermal correction to Energy 0.334270 Eh
Thermal correction to Enthalpy 0.335214 Eh
Thermal correction to Gibbs Free Energy 0.268886 Eh
Sum of electronic and zero-point Energies -975.968698 Eh
Sum of electronic and thermal Energies -975.949816 Eh
Sum of electronic and thermal Enthalpies -975.948871 Eh
Sum of electronic and thermal Free Energies -976.015200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0808 1.6496 0.8259 2.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9073 -118.7548 -141.2121 -4.9799 5.7282 3.1281

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