GENERAL INFO

Title: 000101978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 1 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: -636.120535683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5338 -2.1659 -0.0894 4.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7534 -90.5212 -88.4911 2.4863 -0.0237 -0.8573

JOB |

Energies

Energy Value Units
SCF Done: -636.120538070 Eh
Zero-point correction 0.302707 Eh
Thermal correction to Energy 0.320982 Eh
Thermal correction to Enthalpy 0.321927 Eh
Thermal correction to Gibbs Free Energy 0.254928 Eh
Sum of electronic and zero-point Energies -635.817831 Eh
Sum of electronic and thermal Energies -635.799556 Eh
Sum of electronic and thermal Enthalpies -635.798611 Eh
Sum of electronic and thermal Free Energies -635.865610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5322 2.1667 -0.1262 4.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5349 -90.7623 -88.5130 2.3649 -0.0289 0.9559

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