GENERAL INFO

Title: 000245270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO
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: -632.356341891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9311 -3.3026 0.0059 4.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4508 -73.1039 -93.2815 -7.6956 -0.0696 0.2199

JOB |

Energies

Energy Value Units
SCF Done: -632.356336759 Eh
Zero-point correction 0.225271 Eh
Thermal correction to Energy 0.238199 Eh
Thermal correction to Enthalpy 0.239143 Eh
Thermal correction to Gibbs Free Energy 0.185207 Eh
Sum of electronic and zero-point Energies -632.131066 Eh
Sum of electronic and thermal Energies -632.118138 Eh
Sum of electronic and thermal Enthalpies -632.117194 Eh
Sum of electronic and thermal Free Energies -632.171130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8863 -3.3418 -0.0005 4.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8224 -73.9205 -93.2839 7.9627 0.0104 0.0021

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