GENERAL INFO

Title: 000273816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO5
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: -975.703655174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5076 2.5397 -2.2535 3.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8014 -128.1528 -117.0970 -15.5157 4.5419 5.3100

JOB |

Energies

Energy Value Units
SCF Done: -975.703595610 Eh
Zero-point correction 0.338535 Eh
Thermal correction to Energy 0.356879 Eh
Thermal correction to Enthalpy 0.357823 Eh
Thermal correction to Gibbs Free Energy 0.293914 Eh
Sum of electronic and zero-point Energies -975.365061 Eh
Sum of electronic and thermal Energies -975.346716 Eh
Sum of electronic and thermal Enthalpies -975.345772 Eh
Sum of electronic and thermal Free Energies -975.409682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4503 2.4071 2.4061 3.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1491 -127.9416 -117.9312 14.8777 5.2520 -6.1346

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