GENERAL INFO

Title: 000081252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -556.206246006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1852 -0.9625 -0.7082 1.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1925 -77.5758 -79.3512 0.8379 -2.4251 0.6697

JOB |

Energies

Energy Value Units
SCF Done: -556.206237526 Eh
Zero-point correction 0.213617 Eh
Thermal correction to Energy 0.225503 Eh
Thermal correction to Enthalpy 0.226447 Eh
Thermal correction to Gibbs Free Energy 0.174810 Eh
Sum of electronic and zero-point Energies -555.992621 Eh
Sum of electronic and thermal Energies -555.980735 Eh
Sum of electronic and thermal Enthalpies -555.979790 Eh
Sum of electronic and thermal Free Energies -556.031427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1977 1.1388 0.3550 1.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2574 -77.3134 -79.6036 0.3762 2.5971 -0.0091

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