GENERAL INFO

Title: 000177727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104999
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: -631.365780752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8343 5.0620 -2.7070 6.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2689 -83.4549 -83.7971 -11.2959 4.9508 6.5797

JOB |

Energies

Energy Value Units
SCF Done: -631.365773494 Eh
Zero-point correction 0.218507 Eh
Thermal correction to Energy 0.230676 Eh
Thermal correction to Enthalpy 0.231620 Eh
Thermal correction to Gibbs Free Energy 0.179323 Eh
Sum of electronic and zero-point Energies -631.147266 Eh
Sum of electronic and thermal Energies -631.135097 Eh
Sum of electronic and thermal Enthalpies -631.134153 Eh
Sum of electronic and thermal Free Energies -631.186451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7455 4.9607 2.9430 6.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4664 -83.4823 -84.6829 10.3786 4.9532 -7.0297

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