GENERAL INFO

Title: 000007100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3086
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: -611.457301760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0683 -0.8542 -1.8093 2.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3577 -68.8153 -87.2052 -15.4361 -9.9902 1.0036

JOB |

Energies

Energy Value Units
SCF Done: -611.457288948 Eh
Zero-point correction 0.228777 Eh
Thermal correction to Energy 0.243193 Eh
Thermal correction to Enthalpy 0.244137 Eh
Thermal correction to Gibbs Free Energy 0.185742 Eh
Sum of electronic and zero-point Energies -611.228512 Eh
Sum of electronic and thermal Energies -611.214096 Eh
Sum of electronic and thermal Enthalpies -611.213152 Eh
Sum of electronic and thermal Free Energies -611.271546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8206 -1.0593 1.8309 2.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8660 -74.0615 -88.0725 18.0789 -9.2117 1.7960

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