GENERAL INFO

Title: 000048838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30067
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: -632.517136242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2658 -0.5742 -0.3263 2.3601

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9230 -83.0111 -84.9679 -2.1313 1.9047 -2.2195

JOB |

Energies

Energy Value Units
SCF Done: -632.517150514 Eh
Zero-point correction 0.241189 Eh
Thermal correction to Energy 0.254467 Eh
Thermal correction to Enthalpy 0.255411 Eh
Thermal correction to Gibbs Free Energy 0.201570 Eh
Sum of electronic and zero-point Energies -632.275962 Eh
Sum of electronic and thermal Energies -632.262684 Eh
Sum of electronic and thermal Enthalpies -632.261739 Eh
Sum of electronic and thermal Free Energies -632.315580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2757 -0.5410 0.3142 2.3601

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8434 -82.9729 -84.9783 2.4332 1.7558 2.2459

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