GENERAL INFO

Title: 000002316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 3 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: -1356.07057786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5971 -0.0218 -0.8622 6.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2970 -163.8747 -185.1740 -9.7178 -7.4877 -9.0768

JOB |

Energies

Energy Value Units
SCF Done: -1356.07051149 Eh
Zero-point correction 0.462692 Eh
Thermal correction to Energy 0.491506 Eh
Thermal correction to Enthalpy 0.492450 Eh
Thermal correction to Gibbs Free Energy 0.399577 Eh
Sum of electronic and zero-point Energies -1355.607820 Eh
Sum of electronic and thermal Energies -1355.579005 Eh
Sum of electronic and thermal Enthalpies -1355.578061 Eh
Sum of electronic and thermal Free Energies -1355.670934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5465 -0.7173 -0.9485 6.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7252 -165.7951 -184.7893 -5.5508 7.0986 9.9637

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