GENERAL INFO

Title: 000201849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 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: -1058.50700544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9135 0.8539 1.1077 1.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1448 -137.6600 -139.9837 -7.0305 -1.9240 -2.5711

JOB |

Energies

Energy Value Units
SCF Done: -1058.50705139 Eh
Zero-point correction 0.453852 Eh
Thermal correction to Energy 0.477282 Eh
Thermal correction to Enthalpy 0.478227 Eh
Thermal correction to Gibbs Free Energy 0.403217 Eh
Sum of electronic and zero-point Energies -1058.053199 Eh
Sum of electronic and thermal Energies -1058.029769 Eh
Sum of electronic and thermal Enthalpies -1058.028825 Eh
Sum of electronic and thermal Free Energies -1058.103835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8309 -1.2519 -0.7317 1.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9141 -140.1083 -137.9020 7.3574 -1.7460 -1.8494

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