GENERAL INFO

Title: 000216221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25NO4
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: -979.028564582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2982 0.2836 0.3913 1.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3829 -108.6716 -125.5551 -7.4070 5.5926 0.9911

JOB |

Energies

Energy Value Units
SCF Done: -979.028534644 Eh
Zero-point correction 0.388776 Eh
Thermal correction to Energy 0.411108 Eh
Thermal correction to Enthalpy 0.412052 Eh
Thermal correction to Gibbs Free Energy 0.334926 Eh
Sum of electronic and zero-point Energies -978.639758 Eh
Sum of electronic and thermal Energies -978.617427 Eh
Sum of electronic and thermal Enthalpies -978.616483 Eh
Sum of electronic and thermal Free Energies -978.693609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2812 -0.3166 -0.4201 1.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0495 -109.4032 -125.3457 9.1647 -4.8276 1.6956

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