GENERAL INFO

Title: 000285037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO3
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: -826.602696645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6631 2.3843 3.1984 4.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5253 -106.3669 -109.3630 3.5776 -0.8370 -0.6615

JOB |

Energies

Energy Value Units
SCF Done: -826.602942871 Eh
Zero-point correction 0.350483 Eh
Thermal correction to Energy 0.369431 Eh
Thermal correction to Enthalpy 0.370376 Eh
Thermal correction to Gibbs Free Energy 0.303446 Eh
Sum of electronic and zero-point Energies -826.252459 Eh
Sum of electronic and thermal Energies -826.233511 Eh
Sum of electronic and thermal Enthalpies -826.232567 Eh
Sum of electronic and thermal Free Energies -826.299497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9138 -2.8143 2.7558 4.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7028 -105.7807 -108.8904 3.5185 2.4083 1.7629

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