GENERAL INFO

Title: 000264310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O2
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: -686.530268855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3885 4.8739 0.7566 4.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7480 -93.3488 -90.9167 5.2779 -0.6450 -0.0214

JOB |

Energies

Energy Value Units
SCF Done: -686.530259318 Eh
Zero-point correction 0.235395 Eh
Thermal correction to Energy 0.248876 Eh
Thermal correction to Enthalpy 0.249820 Eh
Thermal correction to Gibbs Free Energy 0.193397 Eh
Sum of electronic and zero-point Energies -686.294865 Eh
Sum of electronic and thermal Energies -686.281384 Eh
Sum of electronic and thermal Enthalpies -686.280439 Eh
Sum of electronic and thermal Free Energies -686.336862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3622 -4.9117 -0.4719 4.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7687 -93.3118 -90.9437 -5.6126 0.9306 -0.0083

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