GENERAL INFO

Title: 000100065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 N 2 O 6
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: -1449.76062951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9127 -5.8266 -2.2761 6.9003

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1354 -182.3709 -182.0101 4.2173 -37.1915 6.7520

JOB |

Energies

Energy Value Units
SCF Done: -1449.76067497 Eh
Zero-point correction 0.426161 Eh
Thermal correction to Energy 0.458361 Eh
Thermal correction to Enthalpy 0.459305 Eh
Thermal correction to Gibbs Free Energy 0.359677 Eh
Sum of electronic and zero-point Energies -1449.334514 Eh
Sum of electronic and thermal Energies -1449.302314 Eh
Sum of electronic and thermal Enthalpies -1449.301370 Eh
Sum of electronic and thermal Free Energies -1449.400998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5287 -5.6926 1.6579 6.8997

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9057 -180.6437 -187.2845 -0.1077 -38.2574 -3.5883

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