GENERAL INFO

Title: 000074229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42499
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: -632.509864232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5714 -2.2237 1.6320 3.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4929 -83.7999 -87.7175 -4.0383 0.6352 1.9326

JOB |

Energies

Energy Value Units
SCF Done: -632.509886067 Eh
Zero-point correction 0.237983 Eh
Thermal correction to Energy 0.252525 Eh
Thermal correction to Enthalpy 0.253469 Eh
Thermal correction to Gibbs Free Energy 0.195209 Eh
Sum of electronic and zero-point Energies -632.271903 Eh
Sum of electronic and thermal Energies -632.257361 Eh
Sum of electronic and thermal Enthalpies -632.256417 Eh
Sum of electronic and thermal Free Energies -632.314677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5167 -2.4589 1.3568 3.7711

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4160 -84.1868 -86.8825 -2.9756 -0.4637 1.9730

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