GENERAL INFO

Title: 000215060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127628
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: -938.636975035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5274 -2.8287 1.3888 4.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2748 -122.0110 -114.8548 13.2933 -8.2303 2.3166

JOB |

Energies

Energy Value Units
SCF Done: -938.636906507 Eh
Zero-point correction 0.336846 Eh
Thermal correction to Energy 0.357641 Eh
Thermal correction to Enthalpy 0.358586 Eh
Thermal correction to Gibbs Free Energy 0.284656 Eh
Sum of electronic and zero-point Energies -938.300060 Eh
Sum of electronic and thermal Energies -938.279265 Eh
Sum of electronic and thermal Enthalpies -938.278321 Eh
Sum of electronic and thermal Free Energies -938.352250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2525 2.7139 2.1050 4.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8162 -121.7270 -117.0406 11.2166 11.0450 -4.5795

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