GENERAL INFO

Title: 000154000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 N 2 O 5
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: -1334.22184514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1051 2.0438 -2.5520 3.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6601 -153.3501 -165.4815 4.1639 -5.7214 -0.4290

JOB |

Energies

Energy Value Units
SCF Done: -1334.22178137 Eh
Zero-point correction 0.375031 Eh
Thermal correction to Energy 0.401381 Eh
Thermal correction to Enthalpy 0.402325 Eh
Thermal correction to Gibbs Free Energy 0.312232 Eh
Sum of electronic and zero-point Energies -1333.846750 Eh
Sum of electronic and thermal Energies -1333.820401 Eh
Sum of electronic and thermal Enthalpies -1333.819456 Eh
Sum of electronic and thermal Free Energies -1333.909549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0700 -2.4235 2.1958 3.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5250 -153.5251 -165.5631 -5.3272 5.1460 1.6312

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