GENERAL INFO

Title: 000081229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -599.222654534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0380 1.8841 0.3237 1.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8544 -89.6048 -78.6228 5.3346 -0.4540 -6.0908

JOB |

Energies

Energy Value Units
SCF Done: -599.222625067 Eh
Zero-point correction 0.321465 Eh
Thermal correction to Energy 0.339027 Eh
Thermal correction to Enthalpy 0.339971 Eh
Thermal correction to Gibbs Free Energy 0.273589 Eh
Sum of electronic and zero-point Energies -598.901160 Eh
Sum of electronic and thermal Energies -598.883598 Eh
Sum of electronic and thermal Enthalpies -598.882654 Eh
Sum of electronic and thermal Free Energies -598.949036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3001 -1.7539 0.6998 1.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2710 -88.2946 -81.5039 5.1261 0.5864 7.7456

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