GENERAL INFO

Title: 000018346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -1113.86892127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0423 -3.7690 4.1913 5.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4356 -147.3241 -156.8463 -7.9880 -5.7127 -0.2774

JOB |

Energies

Energy Value Units
SCF Done: -1113.86885562 Eh
Zero-point correction 0.467593 Eh
Thermal correction to Energy 0.494552 Eh
Thermal correction to Enthalpy 0.495496 Eh
Thermal correction to Gibbs Free Energy 0.407989 Eh
Sum of electronic and zero-point Energies -1113.401263 Eh
Sum of electronic and thermal Energies -1113.374304 Eh
Sum of electronic and thermal Enthalpies -1113.373360 Eh
Sum of electronic and thermal Free Energies -1113.460867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0083 4.0113 -3.9688 5.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2494 -147.6575 -156.7957 7.5340 5.9616 0.1768

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