GENERAL INFO

Title: 000233145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135606
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: -826.559317195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6772 -1.4892 0.0162 3.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6995 -107.0984 -109.0304 0.3152 2.4418 -2.3024

JOB |

Energies

Energy Value Units
SCF Done: -826.559286988 Eh
Zero-point correction 0.347102 Eh
Thermal correction to Energy 0.367985 Eh
Thermal correction to Enthalpy 0.368930 Eh
Thermal correction to Gibbs Free Energy 0.296014 Eh
Sum of electronic and zero-point Energies -826.212185 Eh
Sum of electronic and thermal Energies -826.191302 Eh
Sum of electronic and thermal Enthalpies -826.190357 Eh
Sum of electronic and thermal Free Energies -826.263273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5262 1.6958 0.3556 3.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3089 -107.7318 -108.3869 1.1429 -2.6160 2.1579

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