GENERAL INFO

Title: 000294613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186111
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: -935.835690388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0979 -2.2505 0.2102 2.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8026 -102.7675 -131.8312 8.1752 -0.3776 -2.4604

JOB |

Energies

Energy Value Units
SCF Done: -935.835745328 Eh
Zero-point correction 0.266636 Eh
Thermal correction to Energy 0.283719 Eh
Thermal correction to Enthalpy 0.284663 Eh
Thermal correction to Gibbs Free Energy 0.220311 Eh
Sum of electronic and zero-point Energies -935.569109 Eh
Sum of electronic and thermal Energies -935.552027 Eh
Sum of electronic and thermal Enthalpies -935.551083 Eh
Sum of electronic and thermal Free Energies -935.615434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0777 2.2608 0.0385 2.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6766 -102.9769 -132.0408 8.6869 -0.2833 0.0259

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