GENERAL INFO

Title: 000054490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 2 O 3
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: -958.024796155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0013 1.7656 0.6194 2.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9503 -123.8847 -126.9961 1.6928 -0.2679 -1.8463

JOB |

Energies

Energy Value Units
SCF Done: -958.024770987 Eh
Zero-point correction 0.379400 Eh
Thermal correction to Energy 0.400721 Eh
Thermal correction to Enthalpy 0.401665 Eh
Thermal correction to Gibbs Free Energy 0.324475 Eh
Sum of electronic and zero-point Energies -957.645371 Eh
Sum of electronic and thermal Energies -957.624050 Eh
Sum of electronic and thermal Enthalpies -957.623106 Eh
Sum of electronic and thermal Free Energies -957.700296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0289 -1.5402 1.0094 2.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6868 -123.3995 -127.7571 1.5098 0.6262 0.9834

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