GENERAL INFO

Title: 000156374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95621
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: -631.298565282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9441 1.6056 -0.4967 2.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8392 -77.8704 -83.4184 -11.9958 5.6432 3.3686

JOB |

Energies

Energy Value Units
SCF Done: -631.298595871 Eh
Zero-point correction 0.217378 Eh
Thermal correction to Energy 0.230665 Eh
Thermal correction to Enthalpy 0.231609 Eh
Thermal correction to Gibbs Free Energy 0.177813 Eh
Sum of electronic and zero-point Energies -631.081218 Eh
Sum of electronic and thermal Energies -631.067931 Eh
Sum of electronic and thermal Enthalpies -631.066987 Eh
Sum of electronic and thermal Free Energies -631.120783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7700 -1.8276 -0.3642 2.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5840 -80.8581 -82.8207 -12.3550 -4.6038 -3.9647

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