GENERAL INFO

Title: 000243209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO4
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: -823.169485343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8514 1.3318 -5.2612 5.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9273 -103.6290 -105.8025 -5.8567 12.5164 0.3552

JOB |

Energies

Energy Value Units
SCF Done: -823.169485803 Eh
Zero-point correction 0.299428 Eh
Thermal correction to Energy 0.316169 Eh
Thermal correction to Enthalpy 0.317114 Eh
Thermal correction to Gibbs Free Energy 0.254453 Eh
Sum of electronic and zero-point Energies -822.870058 Eh
Sum of electronic and thermal Energies -822.853316 Eh
Sum of electronic and thermal Enthalpies -822.852372 Eh
Sum of electronic and thermal Free Energies -822.915033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8412 -1.3768 -5.2512 5.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9859 -103.9639 -105.6882 -5.6789 -12.0890 -0.7252

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