GENERAL INFO

Title: 000086883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 O 1
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: -632.305267691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1410 0.1734 0.4766 0.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1558 -83.5577 -84.2675 -3.8638 2.2557 1.2858

JOB |

Energies

Energy Value Units
SCF Done: -632.305276581 Eh
Zero-point correction 0.225062 Eh
Thermal correction to Energy 0.238026 Eh
Thermal correction to Enthalpy 0.238970 Eh
Thermal correction to Gibbs Free Energy 0.184765 Eh
Sum of electronic and zero-point Energies -632.080214 Eh
Sum of electronic and thermal Energies -632.067251 Eh
Sum of electronic and thermal Enthalpies -632.066307 Eh
Sum of electronic and thermal Free Energies -632.120512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1710 0.1986 -0.4572 0.5269

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2011 -83.1328 -84.6485 3.8418 2.2571 -1.2976

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