GENERAL INFO

Title: 000103820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83449
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: -631.333941750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9053 -2.0156 -1.1906 3.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7275 -88.1617 -81.6223 11.5708 4.8825 -9.2928

JOB |

Energies

Energy Value Units
SCF Done: -631.333924757 Eh
Zero-point correction 0.218146 Eh
Thermal correction to Energy 0.231222 Eh
Thermal correction to Enthalpy 0.232166 Eh
Thermal correction to Gibbs Free Energy 0.176656 Eh
Sum of electronic and zero-point Energies -631.115778 Eh
Sum of electronic and thermal Energies -631.102703 Eh
Sum of electronic and thermal Enthalpies -631.101759 Eh
Sum of electronic and thermal Free Energies -631.157269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0568 1.9663 -1.0076 3.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9570 -87.7429 -80.2130 12.3971 -4.5424 8.2207

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