GENERAL INFO

Title: 000258990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25NO3
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: -903.964017335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1445 -3.6630 0.1282 3.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4056 -120.3553 -123.8323 12.5364 0.1510 0.3065

JOB |

Energies

Energy Value Units
SCF Done: -903.964009431 Eh
Zero-point correction 0.383457 Eh
Thermal correction to Energy 0.406211 Eh
Thermal correction to Enthalpy 0.407155 Eh
Thermal correction to Gibbs Free Energy 0.327715 Eh
Sum of electronic and zero-point Energies -903.580553 Eh
Sum of electronic and thermal Energies -903.557798 Eh
Sum of electronic and thermal Enthalpies -903.556854 Eh
Sum of electronic and thermal Free Energies -903.636295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1489 -3.6649 -0.0224 3.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4850 -120.2019 -123.8163 -13.2942 0.0542 0.1551

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