GENERAL INFO

Title: 000054159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -706.301522653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0997 2.1292 -0.0009 2.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1494 -93.2533 -90.5557 7.3041 -0.0048 0.0248

JOB |

Energies

Energy Value Units
SCF Done: -706.301522383 Eh
Zero-point correction 0.208443 Eh
Thermal correction to Energy 0.220976 Eh
Thermal correction to Enthalpy 0.221920 Eh
Thermal correction to Gibbs Free Energy 0.168390 Eh
Sum of electronic and zero-point Energies -706.093080 Eh
Sum of electronic and thermal Energies -706.080546 Eh
Sum of electronic and thermal Enthalpies -706.079602 Eh
Sum of electronic and thermal Free Energies -706.133132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0959 2.1294 -0.0102 2.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0954 -93.2473 -90.5559 6.9626 -0.0353 0.0367

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