GENERAL INFO

Title: 000178688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -1015.93086626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7521 5.2882 -1.1970 6.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5150 -138.7436 -130.4496 31.6702 5.0255 -7.9355

JOB |

Energies

Energy Value Units
SCF Done: -1015.93083643 Eh
Zero-point correction 0.369192 Eh
Thermal correction to Energy 0.393024 Eh
Thermal correction to Enthalpy 0.393968 Eh
Thermal correction to Gibbs Free Energy 0.313915 Eh
Sum of electronic and zero-point Energies -1015.561644 Eh
Sum of electronic and thermal Energies -1015.537812 Eh
Sum of electronic and thermal Enthalpies -1015.536868 Eh
Sum of electronic and thermal Free Energies -1015.616922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5493 5.1728 2.0316 6.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7142 -144.0506 -128.8568 -30.9009 -1.4455 5.3457

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