GENERAL INFO

Title: 000095213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -632.564723802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3003 -2.1731 0.7800 2.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7349 -83.3017 -86.1996 18.5905 -5.9956 -1.6919

JOB |

Energies

Energy Value Units
SCF Done: -632.564709773 Eh
Zero-point correction 0.238482 Eh
Thermal correction to Energy 0.252506 Eh
Thermal correction to Enthalpy 0.253450 Eh
Thermal correction to Gibbs Free Energy 0.197105 Eh
Sum of electronic and zero-point Energies -632.326228 Eh
Sum of electronic and thermal Energies -632.312204 Eh
Sum of electronic and thermal Enthalpies -632.311259 Eh
Sum of electronic and thermal Free Energies -632.367604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2677 2.2485 0.5419 2.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3158 -83.1233 -86.6490 19.2695 3.0202 0.8870

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