GENERAL INFO

Title: 000217145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27N3O4
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: -1203.82582818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1774 4.8092 -3.3788 7.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8101 -151.4474 -158.6199 -1.7207 15.5534 6.6632

JOB |

Energies

Energy Value Units
SCF Done: -1203.82583543 Eh
Zero-point correction 0.441202 Eh
Thermal correction to Energy 0.467115 Eh
Thermal correction to Enthalpy 0.468059 Eh
Thermal correction to Gibbs Free Energy 0.383062 Eh
Sum of electronic and zero-point Energies -1203.384633 Eh
Sum of electronic and thermal Energies -1203.358721 Eh
Sum of electronic and thermal Enthalpies -1203.357777 Eh
Sum of electronic and thermal Free Energies -1203.442773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2318 4.7646 3.3740 7.2107

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4091 -151.7821 -157.3307 1.2154 16.1128 -6.4341

Report data Creative Commons License
This HTML file Creative Commons License