GENERAL INFO

Title: 000150504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 N 1 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: -1504.35501762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6453 7.8659 1.3240 10.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8066 -181.9633 -192.0433 -20.6708 -7.4658 -7.1555

JOB |

Energies

Energy Value Units
SCF Done: -1504.35505620 Eh
Zero-point correction 0.374474 Eh
Thermal correction to Energy 0.400079 Eh
Thermal correction to Enthalpy 0.401023 Eh
Thermal correction to Gibbs Free Energy 0.317987 Eh
Sum of electronic and zero-point Energies -1503.980582 Eh
Sum of electronic and thermal Energies -1503.954977 Eh
Sum of electronic and thermal Enthalpies -1503.954033 Eh
Sum of electronic and thermal Free Energies -1504.037069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5301 -7.6978 2.4236 10.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4780 -189.9429 -184.0718 21.9384 -4.8793 -8.0318

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