GENERAL INFO

Title: 000101991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 4
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: -979.116271519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 0.7337 0.5146 0.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6696 -110.7639 -117.0799 -0.0881 -0.0161 13.3755

JOB |

Energies

Energy Value Units
SCF Done: -979.116233672 Eh
Zero-point correction 0.385220 Eh
Thermal correction to Energy 0.409997 Eh
Thermal correction to Enthalpy 0.410941 Eh
Thermal correction to Gibbs Free Energy 0.329157 Eh
Sum of electronic and zero-point Energies -978.731014 Eh
Sum of electronic and thermal Energies -978.706237 Eh
Sum of electronic and thermal Enthalpies -978.705293 Eh
Sum of electronic and thermal Free Energies -978.787077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.8965 -0.0006 0.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6684 -100.3944 -127.5743 0.0028 0.0157 1.4038

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