GENERAL INFO

Title: 000190379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 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: -1013.11740236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2278 3.8744 0.6731 4.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8825 -125.2337 -144.9549 -9.8137 -6.1216 1.3258

JOB |

Energies

Energy Value Units
SCF Done: -1013.11738803 Eh
Zero-point correction 0.300227 Eh
Thermal correction to Energy 0.318306 Eh
Thermal correction to Enthalpy 0.319251 Eh
Thermal correction to Gibbs Free Energy 0.254660 Eh
Sum of electronic and zero-point Energies -1012.817161 Eh
Sum of electronic and thermal Energies -1012.799082 Eh
Sum of electronic and thermal Enthalpies -1012.798138 Eh
Sum of electronic and thermal Free Energies -1012.862728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1463 3.8661 0.8439 4.1198

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8660 -124.6288 -144.5942 -9.1585 -6.8569 2.4733

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