GENERAL INFO

Title: 000036594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 O 2
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: -707.496552439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5874 0.8550 -1.9688 2.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5266 -81.2464 -100.9305 -5.8914 8.3902 -2.3171

JOB |

Energies

Energy Value Units
SCF Done: -707.496547830 Eh
Zero-point correction 0.229790 Eh
Thermal correction to Energy 0.244519 Eh
Thermal correction to Enthalpy 0.245463 Eh
Thermal correction to Gibbs Free Energy 0.187339 Eh
Sum of electronic and zero-point Energies -707.266758 Eh
Sum of electronic and thermal Energies -707.252029 Eh
Sum of electronic and thermal Enthalpies -707.251085 Eh
Sum of electronic and thermal Free Energies -707.309209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5559 -0.9889 -1.9310 2.6697

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3741 -80.9039 -100.8880 -6.3020 -8.0300 1.2929

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