GENERAL INFO

Title: 000257374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H29NO4
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: -943.412565571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2082 0.4901 1.6631 1.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0702 -103.6071 -131.9336 -6.9798 2.3009 1.8261

JOB |

Energies

Energy Value Units
SCF Done: -943.412495444 Eh
Zero-point correction 0.422795 Eh
Thermal correction to Energy 0.448521 Eh
Thermal correction to Enthalpy 0.449465 Eh
Thermal correction to Gibbs Free Energy 0.363279 Eh
Sum of electronic and zero-point Energies -942.989701 Eh
Sum of electronic and thermal Energies -942.963975 Eh
Sum of electronic and thermal Enthalpies -942.963030 Eh
Sum of electronic and thermal Free Energies -943.049216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3533 -0.5248 -1.6274 1.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2083 -108.3528 -132.5479 9.8801 -2.6510 0.5700

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