GENERAL INFO

Title: 000257747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O4
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: -1224.54279618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6585 4.2574 0.6717 4.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2474 -146.5193 -158.3873 1.6855 13.9092 4.1888

JOB |

Energies

Energy Value Units
SCF Done: -1224.54275188 Eh
Zero-point correction 0.429485 Eh
Thermal correction to Energy 0.457706 Eh
Thermal correction to Enthalpy 0.458650 Eh
Thermal correction to Gibbs Free Energy 0.368848 Eh
Sum of electronic and zero-point Energies -1224.113267 Eh
Sum of electronic and thermal Energies -1224.085046 Eh
Sum of electronic and thermal Enthalpies -1224.084102 Eh
Sum of electronic and thermal Free Energies -1224.173904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0482 -4.3596 -0.0204 4.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7213 -146.7448 -160.3711 -0.0803 -12.0568 0.1099

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