GENERAL INFO

Title: 000198407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2 O 8
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: -1526.47922409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1787 1.8636 -1.2323 5.6401

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7371 -170.2792 -193.4935 17.6042 5.7852 8.8987

JOB |

Energies

Energy Value Units
SCF Done: -1526.47925570 Eh
Zero-point correction 0.471229 Eh
Thermal correction to Energy 0.503356 Eh
Thermal correction to Enthalpy 0.504300 Eh
Thermal correction to Gibbs Free Energy 0.405549 Eh
Sum of electronic and zero-point Energies -1526.008026 Eh
Sum of electronic and thermal Energies -1525.975900 Eh
Sum of electronic and thermal Enthalpies -1525.974956 Eh
Sum of electronic and thermal Free Energies -1526.073707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3784 -0.3814 1.6564 5.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.8818 -163.6613 -196.0218 -11.4755 1.6427 -4.9442

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