GENERAL INFO

Title: 000212588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO4
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: -1091.99957671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7855 -0.0855 2.0321 2.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0062 -136.0383 -144.9396 0.3916 11.6312 -11.3975

JOB |

Energies

Energy Value Units
SCF Done: -1091.99961215 Eh
Zero-point correction 0.385237 Eh
Thermal correction to Energy 0.407367 Eh
Thermal correction to Enthalpy 0.408312 Eh
Thermal correction to Gibbs Free Energy 0.331340 Eh
Sum of electronic and zero-point Energies -1091.614376 Eh
Sum of electronic and thermal Energies -1091.592245 Eh
Sum of electronic and thermal Enthalpies -1091.591301 Eh
Sum of electronic and thermal Free Energies -1091.668272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3916 -1.1421 -1.8155 2.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1379 -127.4282 -150.2188 0.6166 10.0936 5.1084

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