GENERAL INFO

Title: 000010940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -480.645795914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2216 0.7010 1.0379 7.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9552 -50.7074 -53.5518 -2.3926 1.7295 0.1110

JOB |

Energies

Energy Value Units
SCF Done: -480.645786386 Eh
Zero-point correction 0.232002 Eh
Thermal correction to Energy 0.243165 Eh
Thermal correction to Enthalpy 0.244109 Eh
Thermal correction to Gibbs Free Energy 0.195500 Eh
Sum of electronic and zero-point Energies -480.413785 Eh
Sum of electronic and thermal Energies -480.402621 Eh
Sum of electronic and thermal Enthalpies -480.401677 Eh
Sum of electronic and thermal Free Energies -480.450287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9640 -1.1352 -0.8974 7.1127

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0185 -50.7132 -53.1338 2.1444 -2.3394 -0.5953

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