GENERAL INFO

Title: 000001833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 1
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: -611.476785389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9781 -0.0607 -0.4375 1.0732

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0108 -56.8529 -86.6302 -0.4625 2.6428 1.3306

JOB |

Energies

Energy Value Units
SCF Done: -611.476786852 Eh
Zero-point correction 0.231242 Eh
Thermal correction to Energy 0.244770 Eh
Thermal correction to Enthalpy 0.245715 Eh
Thermal correction to Gibbs Free Energy 0.190974 Eh
Sum of electronic and zero-point Energies -611.245545 Eh
Sum of electronic and thermal Energies -611.232016 Eh
Sum of electronic and thermal Enthalpies -611.231072 Eh
Sum of electronic and thermal Free Energies -611.285813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9775 0.0540 -0.4397 1.0732

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1679 -56.8943 -86.5803 -0.4216 -2.5822 -1.8859

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