GENERAL INFO

Title: 000236931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO2
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: -821.643200695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0318 -1.0181 -3.8836 4.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1280 -110.1870 -106.2824 -2.9573 -2.9119 3.5259

JOB |

Energies

Energy Value Units
SCF Done: -821.643207066 Eh
Zero-point correction 0.247656 Eh
Thermal correction to Energy 0.263555 Eh
Thermal correction to Enthalpy 0.264499 Eh
Thermal correction to Gibbs Free Energy 0.202127 Eh
Sum of electronic and zero-point Energies -821.395551 Eh
Sum of electronic and thermal Energies -821.379652 Eh
Sum of electronic and thermal Enthalpies -821.378708 Eh
Sum of electronic and thermal Free Energies -821.441080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8254 -4.0493 0.3259 4.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3782 -101.7271 -112.1496 3.8278 0.8247 1.2802

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