GENERAL INFO

Title: 000040081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25860
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: -632.354884850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7920 3.2590 -0.0092 3.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7434 -77.6507 -93.2976 13.6815 -0.0379 0.0072

JOB |

Energies

Energy Value Units
SCF Done: -632.354843095 Eh
Zero-point correction 0.225679 Eh
Thermal correction to Energy 0.238417 Eh
Thermal correction to Enthalpy 0.239361 Eh
Thermal correction to Gibbs Free Energy 0.186108 Eh
Sum of electronic and zero-point Energies -632.129164 Eh
Sum of electronic and thermal Energies -632.116426 Eh
Sum of electronic and thermal Enthalpies -632.115482 Eh
Sum of electronic and thermal Free Energies -632.168735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4881 3.4084 0.0092 3.7191

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9584 -80.0436 -93.2971 -13.7829 -0.0357 -0.0089

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