GENERAL INFO

Title: 000073961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1 O 4
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: -707.933571431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0387 2.1454 0.4499 3.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4515 -77.3064 -82.7285 2.6579 1.0242 0.7169

JOB |

Energies

Energy Value Units
SCF Done: -707.933535391 Eh
Zero-point correction 0.256730 Eh
Thermal correction to Energy 0.273270 Eh
Thermal correction to Enthalpy 0.274214 Eh
Thermal correction to Gibbs Free Energy 0.210150 Eh
Sum of electronic and zero-point Energies -707.676806 Eh
Sum of electronic and thermal Energies -707.660265 Eh
Sum of electronic and thermal Enthalpies -707.659321 Eh
Sum of electronic and thermal Free Energies -707.723386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2298 3.0111 -0.0291 3.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1782 -79.9806 -82.7832 4.8655 0.1384 0.0767

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