GENERAL INFO

Title: 000196980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 O 3
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: -781.377316997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7600 5.7925 0.4286 5.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3500 -98.8246 -101.7258 -3.0214 -1.3692 0.6987

JOB |

Energies

Energy Value Units
SCF Done: -781.377350725 Eh
Zero-point correction 0.211702 Eh
Thermal correction to Energy 0.225884 Eh
Thermal correction to Enthalpy 0.226829 Eh
Thermal correction to Gibbs Free Energy 0.170891 Eh
Sum of electronic and zero-point Energies -781.165649 Eh
Sum of electronic and thermal Energies -781.151466 Eh
Sum of electronic and thermal Enthalpies -781.150522 Eh
Sum of electronic and thermal Free Energies -781.206460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0710 5.7591 -0.0018 5.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8961 -100.0166 -101.8447 -1.6089 -0.0343 0.0262

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