GENERAL INFO

Title: 000081049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50279
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: -686.560001768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1988 -0.2650 1.0816 10.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0665 -82.9789 -89.7181 -0.4334 1.9485 0.4602

JOB |

Energies

Energy Value Units
SCF Done: -686.559920027 Eh
Zero-point correction 0.236718 Eh
Thermal correction to Energy 0.248926 Eh
Thermal correction to Enthalpy 0.249871 Eh
Thermal correction to Gibbs Free Energy 0.197788 Eh
Sum of electronic and zero-point Energies -686.323202 Eh
Sum of electronic and thermal Energies -686.310994 Eh
Sum of electronic and thermal Enthalpies -686.310049 Eh
Sum of electronic and thermal Free Energies -686.362132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2336 0.1685 -0.7038 10.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2481 -82.9536 -89.5905 0.3106 -0.8726 -0.1735

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