GENERAL INFO

Title: 000022693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -785.141476732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1679 5.3293 1.3386 5.6175

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6087 -98.6774 -99.7621 11.0385 1.2321 0.3197

JOB |

Energies

Energy Value Units
SCF Done: -785.141444947 Eh
Zero-point correction 0.294914 Eh
Thermal correction to Energy 0.310540 Eh
Thermal correction to Enthalpy 0.311484 Eh
Thermal correction to Gibbs Free Energy 0.252452 Eh
Sum of electronic and zero-point Energies -784.846531 Eh
Sum of electronic and thermal Energies -784.830905 Eh
Sum of electronic and thermal Enthalpies -784.829961 Eh
Sum of electronic and thermal Free Energies -784.888993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1457 5.3148 1.4130 5.6175

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4294 -99.2311 -99.6296 10.9227 1.5305 0.6199

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