GENERAL INFO

Title: 000097826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 2
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: -631.361738887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0608 2.3910 0.1079 5.5982

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4216 -79.7293 -87.8300 -2.5062 0.0371 0.1367

JOB |

Energies

Energy Value Units
SCF Done: -631.361746863 Eh
Zero-point correction 0.217131 Eh
Thermal correction to Energy 0.231291 Eh
Thermal correction to Enthalpy 0.232235 Eh
Thermal correction to Gibbs Free Energy 0.174981 Eh
Sum of electronic and zero-point Energies -631.144616 Eh
Sum of electronic and thermal Energies -631.130456 Eh
Sum of electronic and thermal Enthalpies -631.129511 Eh
Sum of electronic and thermal Free Energies -631.186766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0406 -2.4359 0.0055 5.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0035 -80.0270 -87.8305 2.1320 -0.0007 -0.0129

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