GENERAL INFO

Title: 000045316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1185.33474098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3995 -4.5104 1.7870 5.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1357 -141.0302 -148.4952 5.9571 -2.8006 -1.7628

JOB |

Energies

Energy Value Units
SCF Done: -1185.33460170 Eh
Zero-point correction 0.404642 Eh
Thermal correction to Energy 0.429997 Eh
Thermal correction to Enthalpy 0.430942 Eh
Thermal correction to Gibbs Free Energy 0.350390 Eh
Sum of electronic and zero-point Energies -1184.929960 Eh
Sum of electronic and thermal Energies -1184.904604 Eh
Sum of electronic and thermal Enthalpies -1184.903660 Eh
Sum of electronic and thermal Free Energies -1184.984212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6401 -4.6845 -0.9305 5.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6615 -139.3321 -149.1782 -5.5047 -1.8747 -0.2969

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