GENERAL INFO

Title: 000292521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO4
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: -900.586724641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2928 -2.4411 0.5105 4.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2939 -112.3801 -108.3847 0.0733 3.2358 3.9393

JOB |

Energies

Energy Value Units
SCF Done: -900.586718390 Eh
Zero-point correction 0.331842 Eh
Thermal correction to Energy 0.352727 Eh
Thermal correction to Enthalpy 0.353671 Eh
Thermal correction to Gibbs Free Energy 0.276665 Eh
Sum of electronic and zero-point Energies -900.254876 Eh
Sum of electronic and thermal Energies -900.233992 Eh
Sum of electronic and thermal Enthalpies -900.233048 Eh
Sum of electronic and thermal Free Energies -900.310053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1479 2.7281 -0.0321 4.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9271 -113.3219 -107.2303 -0.7128 -4.5603 3.8634

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