GENERAL INFO

Title: 000212722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO6
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: -1088.85533180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2515 0.8695 -1.6078 3.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4883 -126.1045 -140.6706 3.9376 -4.6806 -1.9444

JOB |

Energies

Energy Value Units
SCF Done: -1088.85537151 Eh
Zero-point correction 0.345489 Eh
Thermal correction to Energy 0.368655 Eh
Thermal correction to Enthalpy 0.369599 Eh
Thermal correction to Gibbs Free Energy 0.290943 Eh
Sum of electronic and zero-point Energies -1088.509883 Eh
Sum of electronic and thermal Energies -1088.486717 Eh
Sum of electronic and thermal Enthalpies -1088.485773 Eh
Sum of electronic and thermal Free Energies -1088.564429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3100 -0.9673 1.4227 3.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3416 -136.5491 -128.8351 -0.8443 -6.3045 6.5461

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