GENERAL INFO

Title: 000056188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36637
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: -631.374688462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2122 -2.8054 0.9245 3.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6826 -90.5441 -84.8075 -8.2457 -0.9373 0.9728

JOB |

Energies

Energy Value Units
SCF Done: -631.374695875 Eh
Zero-point correction 0.218990 Eh
Thermal correction to Energy 0.231711 Eh
Thermal correction to Enthalpy 0.232655 Eh
Thermal correction to Gibbs Free Energy 0.180247 Eh
Sum of electronic and zero-point Energies -631.155706 Eh
Sum of electronic and thermal Energies -631.142985 Eh
Sum of electronic and thermal Enthalpies -631.142041 Eh
Sum of electronic and thermal Free Energies -631.194448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2549 -2.7452 -0.9988 3.6903

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7292 -90.2018 -84.8086 9.1249 -0.8607 -1.1881

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