GENERAL INFO

Title: 000216218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30N2O5
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: -1378.23427223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5108 0.3678 1.2579 2.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5351 -156.8442 -178.9040 5.2248 -19.3140 0.9536

JOB |

Energies

Energy Value Units
SCF Done: -1378.23427081 Eh
Zero-point correction 0.493549 Eh
Thermal correction to Energy 0.523618 Eh
Thermal correction to Enthalpy 0.524562 Eh
Thermal correction to Gibbs Free Energy 0.428196 Eh
Sum of electronic and zero-point Energies -1377.740722 Eh
Sum of electronic and thermal Energies -1377.710653 Eh
Sum of electronic and thermal Enthalpies -1377.709709 Eh
Sum of electronic and thermal Free Energies -1377.806074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5373 0.3429 -1.2324 1.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6868 -157.8245 -179.9194 -7.2658 -18.3306 -3.6577

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