GENERAL INFO

Title: 000003498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 4 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: -1297.18574915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0737 -2.8510 0.8083 3.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9126 -177.7354 -168.7610 -11.6778 10.9176 -4.6030

JOB |

Energies

Energy Value Units
SCF Done: -1297.18565099 Eh
Zero-point correction 0.459927 Eh
Thermal correction to Energy 0.488674 Eh
Thermal correction to Enthalpy 0.489618 Eh
Thermal correction to Gibbs Free Energy 0.397638 Eh
Sum of electronic and zero-point Energies -1296.725724 Eh
Sum of electronic and thermal Energies -1296.696977 Eh
Sum of electronic and thermal Enthalpies -1296.696033 Eh
Sum of electronic and thermal Free Energies -1296.788013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2245 2.7324 -0.9867 3.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0103 -179.5923 -168.7706 8.5021 -10.4208 -3.0718

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