GENERAL INFO

Title: 000234380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO5
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: -1244.43349719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3322 1.8229 -1.5075 3.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3260 -136.1858 -157.6022 18.6642 -3.6577 -4.8909

JOB |

Energies

Energy Value Units
SCF Done: -1244.43342633 Eh
Zero-point correction 0.422128 Eh
Thermal correction to Energy 0.446756 Eh
Thermal correction to Enthalpy 0.447700 Eh
Thermal correction to Gibbs Free Energy 0.363789 Eh
Sum of electronic and zero-point Energies -1244.011298 Eh
Sum of electronic and thermal Energies -1243.986670 Eh
Sum of electronic and thermal Enthalpies -1243.985726 Eh
Sum of electronic and thermal Free Energies -1244.069637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5692 -1.5540 -1.4231 3.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5733 -141.4035 -157.9142 22.8028 4.1571 3.4793

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