GENERAL INFO

Title: 000101070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81052
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: -686.555204863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5417 -5.7764 1.6839 6.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1934 -98.5102 -91.0079 -0.9078 -1.8109 1.1489

JOB |

Energies

Energy Value Units
SCF Done: -686.555182377 Eh
Zero-point correction 0.234988 Eh
Thermal correction to Energy 0.248732 Eh
Thermal correction to Enthalpy 0.249676 Eh
Thermal correction to Gibbs Free Energy 0.194145 Eh
Sum of electronic and zero-point Energies -686.320194 Eh
Sum of electronic and thermal Energies -686.306450 Eh
Sum of electronic and thermal Enthalpies -686.305506 Eh
Sum of electronic and thermal Free Energies -686.361038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8266 -5.8524 0.9972 6.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3665 -96.9472 -91.6307 -1.2656 -1.8626 2.6051

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