GENERAL INFO

Title: 000039616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 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: -1505.56704850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8893 2.7004 3.1513 5.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4945 -174.0745 -179.7153 -0.3856 -10.8416 3.0530

JOB |

Energies

Energy Value Units
SCF Done: -1505.56705578 Eh
Zero-point correction 0.391356 Eh
Thermal correction to Energy 0.421846 Eh
Thermal correction to Enthalpy 0.422790 Eh
Thermal correction to Gibbs Free Energy 0.327021 Eh
Sum of electronic and zero-point Energies -1505.175699 Eh
Sum of electronic and thermal Energies -1505.145210 Eh
Sum of electronic and thermal Enthalpies -1505.144266 Eh
Sum of electronic and thermal Free Energies -1505.240035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8546 2.6145 3.2539 5.0569

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4357 -174.1415 -179.5797 -0.5300 -10.4365 3.7362

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