GENERAL INFO

Title: 000223354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO2
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: -783.602725611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3511 6.1482 -0.8374 7.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8103 -100.3198 -108.9418 -11.1030 1.1194 2.0501

JOB |

Energies

Energy Value Units
SCF Done: -783.602724976 Eh
Zero-point correction 0.241230 Eh
Thermal correction to Energy 0.256951 Eh
Thermal correction to Enthalpy 0.257895 Eh
Thermal correction to Gibbs Free Energy 0.196365 Eh
Sum of electronic and zero-point Energies -783.361495 Eh
Sum of electronic and thermal Energies -783.345774 Eh
Sum of electronic and thermal Enthalpies -783.344830 Eh
Sum of electronic and thermal Free Energies -783.406360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3489 6.1501 0.8342 7.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0839 -100.4716 -108.9561 10.6550 1.1506 -2.0341

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