GENERAL INFO

Title: 000134145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67928
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: -686.616039580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6725 -1.4479 -2.1913 2.7112

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6217 -66.2281 -93.5432 1.6037 9.6626 -1.1744

JOB |

Energies

Energy Value Units
SCF Done: -686.616085563 Eh
Zero-point correction 0.235314 Eh
Thermal correction to Energy 0.249722 Eh
Thermal correction to Enthalpy 0.250666 Eh
Thermal correction to Gibbs Free Energy 0.194220 Eh
Sum of electronic and zero-point Energies -686.380772 Eh
Sum of electronic and thermal Energies -686.366364 Eh
Sum of electronic and thermal Enthalpies -686.365419 Eh
Sum of electronic and thermal Free Energies -686.421866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7169 -1.2822 2.2789 2.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9298 -66.2355 -93.3881 -2.5796 9.4044 0.1556

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