GENERAL INFO

Title: 000041568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -481.468505201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0169 -1.9483 0.0835 1.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0839 -63.6709 -63.0783 4.6941 3.3235 0.1894

JOB |

Energies

Energy Value Units
SCF Done: -481.468515927 Eh
Zero-point correction 0.237455 Eh
Thermal correction to Energy 0.251193 Eh
Thermal correction to Enthalpy 0.252138 Eh
Thermal correction to Gibbs Free Energy 0.195593 Eh
Sum of electronic and zero-point Energies -481.231061 Eh
Sum of electronic and thermal Energies -481.217323 Eh
Sum of electronic and thermal Enthalpies -481.216378 Eh
Sum of electronic and thermal Free Energies -481.272923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1026 1.9455 -0.0847 1.9500

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6642 -63.5984 -62.8726 5.0773 -4.0488 -0.4569

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