GENERAL INFO

Title: 000253831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13NO2
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: -935.788935786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1089 -1.1889 -0.5448 1.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2436 -124.9036 -123.0293 10.7467 -8.6150 -4.9499

JOB |

Energies

Energy Value Units
SCF Done: -935.788911074 Eh
Zero-point correction 0.264388 Eh
Thermal correction to Energy 0.281981 Eh
Thermal correction to Enthalpy 0.282925 Eh
Thermal correction to Gibbs Free Energy 0.214624 Eh
Sum of electronic and zero-point Energies -935.524523 Eh
Sum of electronic and thermal Energies -935.506930 Eh
Sum of electronic and thermal Enthalpies -935.505986 Eh
Sum of electronic and thermal Free Energies -935.574287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2405 -0.6975 1.0846 1.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0498 -120.1644 -128.6346 -13.8113 1.6263 1.4266

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