GENERAL INFO

Title: 000163997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100751
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: -686.648512466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8271 0.3747 -0.0075 1.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7482 -80.7620 -87.6668 2.0319 -4.6422 3.8411

JOB |

Energies

Energy Value Units
SCF Done: -686.648492479 Eh
Zero-point correction 0.236156 Eh
Thermal correction to Energy 0.250117 Eh
Thermal correction to Enthalpy 0.251061 Eh
Thermal correction to Gibbs Free Energy 0.193778 Eh
Sum of electronic and zero-point Energies -686.412337 Eh
Sum of electronic and thermal Energies -686.398376 Eh
Sum of electronic and thermal Enthalpies -686.397431 Eh
Sum of electronic and thermal Free Energies -686.454715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8277 -0.2939 -0.2235 1.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2719 -79.2139 -89.3832 -0.7256 5.1319 1.2723

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