GENERAL INFO

Title: 000177363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -672.034611434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1120 0.1005 1.1264 1.1365

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9825 -78.9735 -88.5968 2.1572 -10.3106 3.1231

JOB |

Energies

Energy Value Units
SCF Done: -672.034511645 Eh
Zero-point correction 0.280563 Eh
Thermal correction to Energy 0.297188 Eh
Thermal correction to Enthalpy 0.298132 Eh
Thermal correction to Gibbs Free Energy 0.234023 Eh
Sum of electronic and zero-point Energies -671.753949 Eh
Sum of electronic and thermal Energies -671.737324 Eh
Sum of electronic and thermal Enthalpies -671.736380 Eh
Sum of electronic and thermal Free Energies -671.800489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1317 0.1056 1.1242 1.1368

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9366 -79.9546 -87.5870 2.4840 10.3003 -3.9909

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