GENERAL INFO

Title: 000283435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H31NO3
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: -907.440272960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7681 4.3650 1.2897 6.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6873 -127.1042 -125.5555 31.6284 10.7119 1.0960

JOB |

Energies

Energy Value Units
SCF Done: -907.440208370 Eh
Zero-point correction 0.446368 Eh
Thermal correction to Energy 0.471409 Eh
Thermal correction to Enthalpy 0.472354 Eh
Thermal correction to Gibbs Free Energy 0.383623 Eh
Sum of electronic and zero-point Energies -906.993840 Eh
Sum of electronic and thermal Energies -906.968799 Eh
Sum of electronic and thermal Enthalpies -906.967855 Eh
Sum of electronic and thermal Free Energies -907.056585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7455 -4.1409 -1.9450 6.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1433 -128.0990 -124.9850 -30.9425 -15.4968 0.9006

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