GENERAL INFO

Title: 000060422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1057.35255620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0470 0.8498 -1.2207 1.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4662 -125.3217 -148.4693 7.1038 3.2069 -1.7065

JOB |

Energies

Energy Value Units
SCF Done: -1057.35253138 Eh
Zero-point correction 0.428726 Eh
Thermal correction to Energy 0.453954 Eh
Thermal correction to Enthalpy 0.454898 Eh
Thermal correction to Gibbs Free Energy 0.370132 Eh
Sum of electronic and zero-point Energies -1056.923805 Eh
Sum of electronic and thermal Energies -1056.898577 Eh
Sum of electronic and thermal Enthalpies -1056.897633 Eh
Sum of electronic and thermal Free Energies -1056.982400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1363 0.7169 -1.2260 1.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4503 -126.8791 -148.6042 6.9396 2.8908 -2.2533

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