GENERAL INFO

Title: 000186600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 1 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: -976.255762261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3008 1.9633 -1.1747 2.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1935 -119.9227 -145.2852 5.7474 -0.3553 -2.4662

JOB |

Energies

Energy Value Units
SCF Done: -976.255758776 Eh
Zero-point correction 0.314289 Eh
Thermal correction to Energy 0.333283 Eh
Thermal correction to Enthalpy 0.334227 Eh
Thermal correction to Gibbs Free Energy 0.267786 Eh
Sum of electronic and zero-point Energies -975.941469 Eh
Sum of electronic and thermal Energies -975.922475 Eh
Sum of electronic and thermal Enthalpies -975.921531 Eh
Sum of electronic and thermal Free Energies -975.987973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3118 -1.8891 1.2799 2.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6583 -120.4685 -144.9586 -6.2633 0.2194 -3.4145

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