GENERAL INFO

Title: 000117250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 1 O 3
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: -633.986028586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8923 0.0991 1.5282 1.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3830 -88.5454 -80.2059 4.9713 9.7651 7.4427

JOB |

Energies

Energy Value Units
SCF Done: -633.985948147 Eh
Zero-point correction 0.276730 Eh
Thermal correction to Energy 0.292990 Eh
Thermal correction to Enthalpy 0.293934 Eh
Thermal correction to Gibbs Free Energy 0.232718 Eh
Sum of electronic and zero-point Energies -633.709219 Eh
Sum of electronic and thermal Energies -633.692958 Eh
Sum of electronic and thermal Enthalpies -633.692014 Eh
Sum of electronic and thermal Free Energies -633.753230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6464 0.3429 -1.6147 1.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0387 -88.1954 -81.2844 7.4764 10.8206 -1.0624

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