GENERAL INFO

Title: 000294276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H35NO4
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: -1137.27813307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1519 -1.1130 1.4312 1.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6457 -154.7131 -153.5295 0.1447 0.1938 -2.1628

JOB |

Energies

Energy Value Units
SCF Done: -1137.27810838 Eh
Zero-point correction 0.520560 Eh
Thermal correction to Energy 0.549660 Eh
Thermal correction to Enthalpy 0.550604 Eh
Thermal correction to Gibbs Free Energy 0.459592 Eh
Sum of electronic and zero-point Energies -1136.757548 Eh
Sum of electronic and thermal Energies -1136.728449 Eh
Sum of electronic and thermal Enthalpies -1136.727504 Eh
Sum of electronic and thermal Free Energies -1136.818517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0375 1.0452 1.4866 1.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5326 -155.2706 -153.2903 0.5473 0.1550 1.9317

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