GENERAL INFO

Title: 000215879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27NO4
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: -1170.52494881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9384 -0.1508 -1.5438 3.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5264 -148.6922 -141.7526 0.9718 11.3755 10.7960

JOB |

Energies

Energy Value Units
SCF Done: -1170.52483485 Eh
Zero-point correction 0.436959 Eh
Thermal correction to Energy 0.464167 Eh
Thermal correction to Enthalpy 0.465112 Eh
Thermal correction to Gibbs Free Energy 0.374773 Eh
Sum of electronic and zero-point Energies -1170.087876 Eh
Sum of electronic and thermal Energies -1170.060667 Eh
Sum of electronic and thermal Enthalpies -1170.059723 Eh
Sum of electronic and thermal Free Energies -1170.150062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3414 -2.1251 -1.0212 3.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6389 -145.3608 -149.8312 6.2240 13.4653 3.7354

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