GENERAL INFO

Title: 000037121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 1
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: -611.472716571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4570 -0.2119 0.8841 1.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8610 -77.1719 -83.4300 -3.0080 -5.5413 5.1729

JOB |

Energies

Energy Value Units
SCF Done: -611.472665284 Eh
Zero-point correction 0.231315 Eh
Thermal correction to Energy 0.244412 Eh
Thermal correction to Enthalpy 0.245357 Eh
Thermal correction to Gibbs Free Energy 0.189732 Eh
Sum of electronic and zero-point Energies -611.241350 Eh
Sum of electronic and thermal Energies -611.228253 Eh
Sum of electronic and thermal Enthalpies -611.227309 Eh
Sum of electronic and thermal Free Energies -611.282933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3534 0.1870 0.9360 1.0178

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3871 -75.3034 -86.8360 -4.8912 -2.7824 0.5412

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