GENERAL INFO

Title: 000016816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12160
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: -781.330777694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9079 0.2036 0.3548 6.9200

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0054 -92.5260 -97.8237 -9.8219 7.5636 2.0617

JOB |

Energies

Energy Value Units
SCF Done: -781.330729912 Eh
Zero-point correction 0.209798 Eh
Thermal correction to Energy 0.224647 Eh
Thermal correction to Enthalpy 0.225591 Eh
Thermal correction to Gibbs Free Energy 0.163727 Eh
Sum of electronic and zero-point Energies -781.120932 Eh
Sum of electronic and thermal Energies -781.106083 Eh
Sum of electronic and thermal Enthalpies -781.105139 Eh
Sum of electronic and thermal Free Energies -781.167003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9112 -0.2954 0.1907 6.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6663 -94.5091 -97.0466 -12.2176 5.8701 2.6535

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