GENERAL INFO

Title: 000005577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2 O 5
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: -1300.92584799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7881 0.0620 -2.3153 3.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7789 -173.1511 -153.6794 -8.0035 -10.5109 -10.8729

JOB |

Energies

Energy Value Units
SCF Done: -1300.92577434 Eh
Zero-point correction 0.457101 Eh
Thermal correction to Energy 0.487394 Eh
Thermal correction to Enthalpy 0.488338 Eh
Thermal correction to Gibbs Free Energy 0.390208 Eh
Sum of electronic and zero-point Energies -1300.468673 Eh
Sum of electronic and thermal Energies -1300.438380 Eh
Sum of electronic and thermal Enthalpies -1300.437436 Eh
Sum of electronic and thermal Free Energies -1300.535567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9474 1.7331 1.2023 3.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4369 -169.7700 -159.2207 9.2330 0.0253 14.3477

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