GENERAL INFO

Title: 000057453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35944
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: -611.516406605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7670 1.1363 2.8872 4.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8944 -78.2601 -80.3965 -3.5585 -12.2410 -1.2060

JOB |

Energies

Energy Value Units
SCF Done: -611.516431845 Eh
Zero-point correction 0.231048 Eh
Thermal correction to Energy 0.243821 Eh
Thermal correction to Enthalpy 0.244765 Eh
Thermal correction to Gibbs Free Energy 0.190752 Eh
Sum of electronic and zero-point Energies -611.285383 Eh
Sum of electronic and thermal Energies -611.272611 Eh
Sum of electronic and thermal Enthalpies -611.271667 Eh
Sum of electronic and thermal Free Energies -611.325680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7141 3.1455 0.3631 4.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2054 -81.3025 -77.8082 12.8276 0.3195 -0.5313

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