GENERAL INFO

Title: 000057718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 O 3
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: -1095.36440151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0360 0.0372 -0.2455 0.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6956 -143.0184 -140.8287 1.0213 1.0584 0.9450

JOB |

Energies

Energy Value Units
SCF Done: -1095.36444475 Eh
Zero-point correction 0.434281 Eh
Thermal correction to Energy 0.459401 Eh
Thermal correction to Enthalpy 0.460345 Eh
Thermal correction to Gibbs Free Energy 0.375294 Eh
Sum of electronic and zero-point Energies -1094.930164 Eh
Sum of electronic and thermal Energies -1094.905044 Eh
Sum of electronic and thermal Enthalpies -1094.904100 Eh
Sum of electronic and thermal Free Energies -1094.989151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0273 -0.0484 0.2445 0.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9159 -142.8193 -140.7911 -1.6270 -0.8861 0.9408

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