GENERAL INFO

Title: 000293605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190430
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: -938.672623405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4994 -3.8542 1.5722 6.1296

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5267 -124.6363 -117.5429 -3.7417 -12.3435 4.5212

JOB |

Energies

Energy Value Units
SCF Done: -938.672633119 Eh
Zero-point correction 0.337223 Eh
Thermal correction to Energy 0.358081 Eh
Thermal correction to Enthalpy 0.359025 Eh
Thermal correction to Gibbs Free Energy 0.287460 Eh
Sum of electronic and zero-point Energies -938.335411 Eh
Sum of electronic and thermal Energies -938.314553 Eh
Sum of electronic and thermal Enthalpies -938.313608 Eh
Sum of electronic and thermal Free Energies -938.385173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4478 3.6075 2.1849 6.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0465 -123.0563 -119.1811 -5.1082 11.5863 -6.1053

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