GENERAL INFO

Title: 000282404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO2
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: -707.471508173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9996 1.4479 -3.0375 7.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4613 -78.1384 -101.5267 -11.5291 -11.4640 -1.7510

JOB |

Energies

Energy Value Units
SCF Done: -707.471509313 Eh
Zero-point correction 0.228594 Eh
Thermal correction to Energy 0.243483 Eh
Thermal correction to Enthalpy 0.244427 Eh
Thermal correction to Gibbs Free Energy 0.186576 Eh
Sum of electronic and zero-point Energies -707.242915 Eh
Sum of electronic and thermal Energies -707.228026 Eh
Sum of electronic and thermal Enthalpies -707.227082 Eh
Sum of electronic and thermal Free Energies -707.284934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1338 1.9538 2.3689 7.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2134 -76.7211 -97.8977 8.6933 -7.4846 1.1928

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