GENERAL INFO

Title: 000257213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27NO5
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: -1283.76152662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3286 0.5411 -3.9147 3.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4373 -142.3041 -163.6293 -1.0434 -9.5011 5.9255

JOB |

Energies

Energy Value Units
SCF Done: -1283.76131565 Eh
Zero-point correction 0.446073 Eh
Thermal correction to Energy 0.474745 Eh
Thermal correction to Enthalpy 0.475689 Eh
Thermal correction to Gibbs Free Energy 0.380995 Eh
Sum of electronic and zero-point Energies -1283.315243 Eh
Sum of electronic and thermal Energies -1283.286571 Eh
Sum of electronic and thermal Enthalpies -1283.285626 Eh
Sum of electronic and thermal Free Energies -1283.380321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2751 0.4749 3.9277 3.9659

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0073 -142.2858 -163.2179 -1.6988 -8.1320 -6.9516

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