GENERAL INFO

Title: 000094063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 O 6
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: -1414.07400095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6933 -1.6435 -4.0520 8.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0307 -160.3517 -177.4952 -33.1682 -28.7337 -3.4253

JOB |

Energies

Energy Value Units
SCF Done: -1414.07392691 Eh
Zero-point correction 0.464725 Eh
Thermal correction to Energy 0.496006 Eh
Thermal correction to Enthalpy 0.496950 Eh
Thermal correction to Gibbs Free Energy 0.398479 Eh
Sum of electronic and zero-point Energies -1413.609201 Eh
Sum of electronic and thermal Energies -1413.577921 Eh
Sum of electronic and thermal Enthalpies -1413.576977 Eh
Sum of electronic and thermal Free Energies -1413.675448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7134 1.9003 3.8984 8.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2867 -158.7597 -179.8008 36.2388 27.1664 -5.7959

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