GENERAL INFO

Title: 000010272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -728.240760186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8650 1.2123 0.4388 3.1417

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9297 -103.6021 -98.1662 1.6262 0.2958 1.7994

JOB |

Energies

Energy Value Units
SCF Done: -728.240617218 Eh
Zero-point correction 0.303177 Eh
Thermal correction to Energy 0.320245 Eh
Thermal correction to Enthalpy 0.321189 Eh
Thermal correction to Gibbs Free Energy 0.258226 Eh
Sum of electronic and zero-point Energies -727.937441 Eh
Sum of electronic and thermal Energies -727.920373 Eh
Sum of electronic and thermal Enthalpies -727.919428 Eh
Sum of electronic and thermal Free Energies -727.982391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8790 -1.2284 -0.2726 3.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0984 -103.1082 -98.8445 -1.2148 -0.2229 2.5745

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