GENERAL INFO

Title: 000012602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -685.434152148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8639 5.5448 -0.9951 6.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3484 -94.3280 -88.2084 9.2523 -0.8050 6.0775

JOB |

Energies

Energy Value Units
SCF Done: -685.434133466 Eh
Zero-point correction 0.211591 Eh
Thermal correction to Energy 0.225547 Eh
Thermal correction to Enthalpy 0.226492 Eh
Thermal correction to Gibbs Free Energy 0.168836 Eh
Sum of electronic and zero-point Energies -685.222543 Eh
Sum of electronic and thermal Energies -685.208586 Eh
Sum of electronic and thermal Enthalpies -685.207642 Eh
Sum of electronic and thermal Free Energies -685.265298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0785 -5.3967 1.1549 6.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4211 -95.3934 -88.5864 -7.1753 0.7101 6.4771

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