GENERAL INFO

Title: 000251000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22N2O5
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: -1373.55720823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7240 -2.3051 3.1437 3.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8069 -162.9057 -171.2557 -4.6326 -3.5732 -2.9129

JOB |

Energies

Energy Value Units
SCF Done: -1373.55724102 Eh
Zero-point correction 0.407097 Eh
Thermal correction to Energy 0.434041 Eh
Thermal correction to Enthalpy 0.434985 Eh
Thermal correction to Gibbs Free Energy 0.343452 Eh
Sum of electronic and zero-point Energies -1373.150144 Eh
Sum of electronic and thermal Energies -1373.123200 Eh
Sum of electronic and thermal Enthalpies -1373.122256 Eh
Sum of electronic and thermal Free Energies -1373.213789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0264 -2.0822 3.2139 3.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3109 -168.0369 -170.8226 -0.2122 -0.7487 -4.5196

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