GENERAL INFO

Title: 000264845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167085
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: -938.669483433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 -0.2867 -2.6558 2.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6473 -92.1495 -125.9325 0.0339 -0.0007 -2.3594

JOB |

Energies

Energy Value Units
SCF Done: -938.669417897 Eh
Zero-point correction 0.336066 Eh
Thermal correction to Energy 0.358052 Eh
Thermal correction to Enthalpy 0.358996 Eh
Thermal correction to Gibbs Free Energy 0.277912 Eh
Sum of electronic and zero-point Energies -938.333352 Eh
Sum of electronic and thermal Energies -938.311366 Eh
Sum of electronic and thermal Enthalpies -938.310422 Eh
Sum of electronic and thermal Free Energies -938.391505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0044 -0.0428 -2.6706 2.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6454 -92.1011 -126.5424 -0.0137 0.0076 -2.2642

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