GENERAL INFO

Title: 000259646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160103
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: -976.179574894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0815 5.7089 -1.1600 7.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2436 -153.9374 -128.8471 -4.1367 -4.0596 9.2217

JOB |

Energies

Energy Value Units
SCF Done: -976.179587158 Eh
Zero-point correction 0.313804 Eh
Thermal correction to Energy 0.333360 Eh
Thermal correction to Enthalpy 0.334304 Eh
Thermal correction to Gibbs Free Energy 0.262379 Eh
Sum of electronic and zero-point Energies -975.865784 Eh
Sum of electronic and thermal Energies -975.846227 Eh
Sum of electronic and thermal Enthalpies -975.845283 Eh
Sum of electronic and thermal Free Energies -975.917208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2837 3.0901 -1.2504 7.1132

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8247 -144.0398 -129.0746 -13.2938 1.1438 10.4012

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