GENERAL INFO

Title: 000084823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54647
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: -632.504633954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4363 1.6338 1.0421 5.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0670 -82.1815 -86.0386 14.0633 2.9179 -1.0598

JOB |

Energies

Energy Value Units
SCF Done: -632.504591861 Eh
Zero-point correction 0.238344 Eh
Thermal correction to Energy 0.253002 Eh
Thermal correction to Enthalpy 0.253947 Eh
Thermal correction to Gibbs Free Energy 0.194656 Eh
Sum of electronic and zero-point Energies -632.266247 Eh
Sum of electronic and thermal Energies -632.251589 Eh
Sum of electronic and thermal Enthalpies -632.250645 Eh
Sum of electronic and thermal Free Energies -632.309936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4364 1.8162 0.6711 5.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7543 -82.7577 -85.6948 14.6597 1.2852 -0.9366

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