GENERAL INFO

Title: 000007154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3027
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: -631.380428126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9349 2.2090 -0.1230 3.6754

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3112 -89.5148 -84.1440 0.7386 -3.4502 -2.2630

JOB |

Energies

Energy Value Units
SCF Done: -631.380425657 Eh
Zero-point correction 0.216700 Eh
Thermal correction to Energy 0.230525 Eh
Thermal correction to Enthalpy 0.231469 Eh
Thermal correction to Gibbs Free Energy 0.175188 Eh
Sum of electronic and zero-point Energies -631.163725 Eh
Sum of electronic and thermal Energies -631.149901 Eh
Sum of electronic and thermal Enthalpies -631.148957 Eh
Sum of electronic and thermal Free Energies -631.205238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1714 1.8316 0.3131 3.6757

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7222 -90.3449 -84.0172 3.3644 -0.6101 0.3898

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