GENERAL INFO

Title: 000042598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1095.76891678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.9537 -1.8417 2.1402 16.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5472 -124.7125 -126.3713 -12.1157 18.3895 -9.6637

JOB |

Energies

Energy Value Units
SCF Done: -1095.76883137 Eh
Zero-point correction 0.447831 Eh
Thermal correction to Energy 0.472697 Eh
Thermal correction to Enthalpy 0.473641 Eh
Thermal correction to Gibbs Free Energy 0.390155 Eh
Sum of electronic and zero-point Energies -1095.321001 Eh
Sum of electronic and thermal Energies -1095.296134 Eh
Sum of electronic and thermal Enthalpies -1095.295190 Eh
Sum of electronic and thermal Free Energies -1095.378676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1050 -0.8245 -1.0961 14.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0251 -125.1798 -132.2684 4.5348 -8.5283 4.3268

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