GENERAL INFO

Title: 000088388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -576.982214405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1235 -1.1298 -3.4902 3.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0319 -82.4679 -81.8636 -3.8645 -6.7101 -0.1320

JOB |

Energies

Energy Value Units
SCF Done: -576.982216582 Eh
Zero-point correction 0.286722 Eh
Thermal correction to Energy 0.302546 Eh
Thermal correction to Enthalpy 0.303490 Eh
Thermal correction to Gibbs Free Energy 0.243693 Eh
Sum of electronic and zero-point Energies -576.695494 Eh
Sum of electronic and thermal Energies -576.679671 Eh
Sum of electronic and thermal Enthalpies -576.678727 Eh
Sum of electronic and thermal Free Energies -576.738523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1690 1.7585 -3.2034 3.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1241 -83.3015 -81.5059 -4.7500 6.3703 0.4316

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