GENERAL INFO

Title: 000270456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO6
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: -1355.26327522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8954 -4.4447 0.4579 4.8536

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5354 -182.4493 -172.3540 18.3023 7.3801 4.6095

JOB |

Energies

Energy Value Units
SCF Done: -1355.26319017 Eh
Zero-point correction 0.384424 Eh
Thermal correction to Energy 0.411589 Eh
Thermal correction to Enthalpy 0.412533 Eh
Thermal correction to Gibbs Free Energy 0.324421 Eh
Sum of electronic and zero-point Energies -1354.878767 Eh
Sum of electronic and thermal Energies -1354.851601 Eh
Sum of electronic and thermal Enthalpies -1354.850657 Eh
Sum of electronic and thermal Free Energies -1354.938769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9874 4.2378 -1.2831 4.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0724 -178.9800 -174.8993 -19.0910 -3.4038 6.7141

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