GENERAL INFO

Title: 000296390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO2
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: -783.538574281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4754 -0.9672 -0.1254 1.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6501 -98.3518 -105.4209 4.6318 0.3869 -4.4245

JOB |

Energies

Energy Value Units
SCF Done: -783.538598701 Eh
Zero-point correction 0.239790 Eh
Thermal correction to Energy 0.254398 Eh
Thermal correction to Enthalpy 0.255342 Eh
Thermal correction to Gibbs Free Energy 0.196738 Eh
Sum of electronic and zero-point Energies -783.298808 Eh
Sum of electronic and thermal Energies -783.284201 Eh
Sum of electronic and thermal Enthalpies -783.283257 Eh
Sum of electronic and thermal Free Energies -783.341860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4730 -0.8528 0.4809 1.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7896 -96.2305 -107.5913 -4.2255 1.9104 1.0374

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