GENERAL INFO

Title: 000029676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 N 2 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: -1188.94303660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3116 -1.7881 3.6050 4.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2449 -155.1957 -155.0077 -0.7641 -7.5175 5.7581

JOB |

Energies

Energy Value Units
SCF Done: -1188.94303120 Eh
Zero-point correction 0.473463 Eh
Thermal correction to Energy 0.500531 Eh
Thermal correction to Enthalpy 0.501475 Eh
Thermal correction to Gibbs Free Energy 0.414553 Eh
Sum of electronic and zero-point Energies -1188.469568 Eh
Sum of electronic and thermal Energies -1188.442500 Eh
Sum of electronic and thermal Enthalpies -1188.441556 Eh
Sum of electronic and thermal Free Energies -1188.528478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4405 1.7746 3.5625 4.2327

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6376 -155.2625 -156.0147 -1.1604 6.9011 -6.0637

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