GENERAL INFO

Title: 000228352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H17NO2
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: -481.468893333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5383 -0.2062 0.5931 0.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7719 -58.5553 -62.1681 -7.3132 -11.9201 -1.7597

JOB |

Energies

Energy Value Units
SCF Done: -481.468887973 Eh
Zero-point correction 0.238146 Eh
Thermal correction to Energy 0.251435 Eh
Thermal correction to Enthalpy 0.252380 Eh
Thermal correction to Gibbs Free Energy 0.197179 Eh
Sum of electronic and zero-point Energies -481.230742 Eh
Sum of electronic and thermal Energies -481.217453 Eh
Sum of electronic and thermal Enthalpies -481.216508 Eh
Sum of electronic and thermal Free Energies -481.271709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5491 0.2110 0.5814 0.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3274 -58.5403 -62.6445 -7.2009 12.0528 1.8903

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