GENERAL INFO

Title: 000231921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO4
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: -938.605568998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1005 1.3566 0.5492 2.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1987 -99.1489 -119.2167 -7.6359 -11.6954 -5.7666

JOB |

Energies

Energy Value Units
SCF Done: -938.605484828 Eh
Zero-point correction 0.339515 Eh
Thermal correction to Energy 0.359346 Eh
Thermal correction to Enthalpy 0.360290 Eh
Thermal correction to Gibbs Free Energy 0.288456 Eh
Sum of electronic and zero-point Energies -938.265970 Eh
Sum of electronic and thermal Energies -938.246139 Eh
Sum of electronic and thermal Enthalpies -938.245194 Eh
Sum of electronic and thermal Free Energies -938.317028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6453 -1.6089 1.1203 2.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7904 -102.7218 -119.1424 -9.4332 14.6326 -0.3223

Report data Creative Commons License
This HTML file Creative Commons License