GENERAL INFO

Title: 000173882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 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: -686.617911750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0723 0.7445 -0.6453 5.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7422 -89.9371 -87.9549 -11.2362 1.7864 3.3140

JOB |

Energies

Energy Value Units
SCF Done: -686.617918582 Eh
Zero-point correction 0.232043 Eh
Thermal correction to Energy 0.247342 Eh
Thermal correction to Enthalpy 0.248286 Eh
Thermal correction to Gibbs Free Energy 0.188474 Eh
Sum of electronic and zero-point Energies -686.385875 Eh
Sum of electronic and thermal Energies -686.370577 Eh
Sum of electronic and thermal Enthalpies -686.369633 Eh
Sum of electronic and thermal Free Energies -686.429444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1071 0.4814 0.6182 5.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9634 -90.7006 -88.2693 10.8477 2.0174 -3.6065

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