GENERAL INFO

Title: 000017785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -573.365358722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1240 -3.1255 -2.9556 5.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8397 -79.6028 -79.7379 8.5800 8.0186 -2.2295

JOB |

Energies

Energy Value Units
SCF Done: -573.365393614 Eh
Zero-point correction 0.225278 Eh
Thermal correction to Energy 0.237189 Eh
Thermal correction to Enthalpy 0.238134 Eh
Thermal correction to Gibbs Free Energy 0.185217 Eh
Sum of electronic and zero-point Energies -573.140116 Eh
Sum of electronic and thermal Energies -573.128204 Eh
Sum of electronic and thermal Enthalpies -573.127260 Eh
Sum of electronic and thermal Free Energies -573.180176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1248 3.8905 1.8342 5.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5745 -80.4906 -78.7350 11.1687 4.8756 -2.1317

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