GENERAL INFO

Title: 000159650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96437
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: -781.376683934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2640 -3.3304 -0.2654 3.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2209 -95.3631 -101.7182 19.6643 1.9477 0.9904

JOB |

Energies

Energy Value Units
SCF Done: -781.376664230 Eh
Zero-point correction 0.211636 Eh
Thermal correction to Energy 0.225824 Eh
Thermal correction to Enthalpy 0.226768 Eh
Thermal correction to Gibbs Free Energy 0.170796 Eh
Sum of electronic and zero-point Energies -781.165029 Eh
Sum of electronic and thermal Energies -781.150840 Eh
Sum of electronic and thermal Enthalpies -781.149896 Eh
Sum of electronic and thermal Free Energies -781.205868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1088 3.3496 -0.0014 3.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4649 -97.4493 -101.8392 18.7542 -0.0222 0.0241

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