GENERAL INFO

Title: 000260533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O
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: -611.497359710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8604 -0.4083 2.0563 5.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5576 -82.2069 -84.0507 6.3698 -0.3536 -2.5174

JOB |

Energies

Energy Value Units
SCF Done: -611.497307926 Eh
Zero-point correction 0.231627 Eh
Thermal correction to Energy 0.244495 Eh
Thermal correction to Enthalpy 0.245439 Eh
Thermal correction to Gibbs Free Energy 0.191138 Eh
Sum of electronic and zero-point Energies -611.265681 Eh
Sum of electronic and thermal Energies -611.252813 Eh
Sum of electronic and thermal Enthalpies -611.251869 Eh
Sum of electronic and thermal Free Energies -611.306170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8492 1.9736 0.7820 5.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1422 -80.8108 -86.3985 4.2510 -2.0685 -0.2925

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