GENERAL INFO

Title: 000038316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24975
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: -631.337256941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8305 -1.0218 0.4934 3.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9876 -80.3250 -83.4908 4.8726 -6.6709 0.8765

JOB |

Energies

Energy Value Units
SCF Done: -631.337266916 Eh
Zero-point correction 0.216423 Eh
Thermal correction to Energy 0.230526 Eh
Thermal correction to Enthalpy 0.231470 Eh
Thermal correction to Gibbs Free Energy 0.172751 Eh
Sum of electronic and zero-point Energies -631.120844 Eh
Sum of electronic and thermal Energies -631.106741 Eh
Sum of electronic and thermal Enthalpies -631.105797 Eh
Sum of electronic and thermal Free Energies -631.164516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8728 -0.9961 0.2335 3.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2103 -81.8782 -81.3484 -8.1617 -1.8257 -1.8204

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