GENERAL INFO

Title: 000060194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37329
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: -1095.44309850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3547 -0.1972 -1.4557 2.7754

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2347 -128.1707 -151.6157 9.8888 -5.1094 -5.1265

JOB |

Energies

Energy Value Units
SCF Done: -1095.44302543 Eh
Zero-point correction 0.432393 Eh
Thermal correction to Energy 0.458550 Eh
Thermal correction to Enthalpy 0.459494 Eh
Thermal correction to Gibbs Free Energy 0.376573 Eh
Sum of electronic and zero-point Energies -1095.010633 Eh
Sum of electronic and thermal Energies -1094.984475 Eh
Sum of electronic and thermal Enthalpies -1094.983531 Eh
Sum of electronic and thermal Free Energies -1095.066452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3586 0.3256 -1.4254 2.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0283 -127.1847 -151.5179 6.9212 4.6445 5.5122

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