GENERAL INFO

Title: 000255770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO
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: -746.497387602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1279 -2.0184 0.5114 2.9772

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3230 -102.1901 -104.6595 -11.3314 9.6910 -8.2177

JOB |

Energies

Energy Value Units
SCF Done: -746.497386970 Eh
Zero-point correction 0.244238 Eh
Thermal correction to Energy 0.258849 Eh
Thermal correction to Enthalpy 0.259793 Eh
Thermal correction to Gibbs Free Energy 0.201383 Eh
Sum of electronic and zero-point Energies -746.253149 Eh
Sum of electronic and thermal Energies -746.238538 Eh
Sum of electronic and thermal Enthalpies -746.237594 Eh
Sum of electronic and thermal Free Energies -746.296004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9820 -2.1489 0.5633 2.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0433 -97.6487 -111.6524 13.4120 0.8255 2.0793

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