GENERAL INFO

Title: 000145596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108326
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: -686.544509996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6853 -0.4140 -0.0047 5.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0848 -96.3982 -86.7891 1.2878 0.0111 -0.0142

JOB |

Energies

Energy Value Units
SCF Done: -686.544736319 Eh
Zero-point correction 0.237805 Eh
Thermal correction to Energy 0.249695 Eh
Thermal correction to Enthalpy 0.250639 Eh
Thermal correction to Gibbs Free Energy 0.200334 Eh
Sum of electronic and zero-point Energies -686.306931 Eh
Sum of electronic and thermal Energies -686.295041 Eh
Sum of electronic and thermal Enthalpies -686.294097 Eh
Sum of electronic and thermal Free Energies -686.344402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6098 -1.0161 0.0000 5.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3124 -96.7894 -86.7870 -1.7664 0.0003 0.0003

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