GENERAL INFO

Title: 000280248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO4
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: -938.585520599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0918 4.3739 -0.0492 4.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1410 -99.8298 -123.5196 -2.6707 12.9035 -0.2104

JOB |

Energies

Energy Value Units
SCF Done: -938.585494572 Eh
Zero-point correction 0.335180 Eh
Thermal correction to Energy 0.356732 Eh
Thermal correction to Enthalpy 0.357676 Eh
Thermal correction to Gibbs Free Energy 0.283234 Eh
Sum of electronic and zero-point Energies -938.250315 Eh
Sum of electronic and thermal Energies -938.228763 Eh
Sum of electronic and thermal Enthalpies -938.227818 Eh
Sum of electronic and thermal Free Energies -938.302261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7610 -4.3765 0.7706 4.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4818 -98.9650 -121.8316 -2.3485 -12.1423 -4.1831

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