GENERAL INFO

Title: 000288414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H13NO
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: -936.750752445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0213 0.0805 0.0016 0.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7158 -104.6539 -141.2017 0.2292 -0.1627 0.4915

JOB |

Energies

Energy Value Units
SCF Done: -936.750749392 Eh
Zero-point correction 0.274585 Eh
Thermal correction to Energy 0.291020 Eh
Thermal correction to Enthalpy 0.291964 Eh
Thermal correction to Gibbs Free Energy 0.230330 Eh
Sum of electronic and zero-point Energies -936.476165 Eh
Sum of electronic and thermal Energies -936.459730 Eh
Sum of electronic and thermal Enthalpies -936.458785 Eh
Sum of electronic and thermal Free Energies -936.520419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0206 0.0807 -0.0005 0.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7119 -104.6607 -141.2092 -0.2919 -0.0020 0.0089

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