GENERAL INFO

Title: 000095826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -669.447734224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5956 -0.0021 0.4504 1.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5433 -100.2431 -88.3602 0.0055 -4.1330 -0.0451

JOB |

Energies

Energy Value Units
SCF Done: -669.447730713 Eh
Zero-point correction 0.225585 Eh
Thermal correction to Energy 0.238977 Eh
Thermal correction to Enthalpy 0.239921 Eh
Thermal correction to Gibbs Free Energy 0.182945 Eh
Sum of electronic and zero-point Energies -669.222146 Eh
Sum of electronic and thermal Energies -669.208754 Eh
Sum of electronic and thermal Enthalpies -669.207810 Eh
Sum of electronic and thermal Free Energies -669.264786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5990 -0.0002 0.4379 1.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7563 -100.2434 -88.4269 -0.0150 -3.9174 -0.0014

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