GENERAL INFO

Title: 000004057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1094.58558165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.4026 -0.1015 1.2141 18.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6002 -127.6869 -129.4310 10.1971 -10.6357 -6.3943

JOB |

Energies

Energy Value Units
SCF Done: -1094.58546122 Eh
Zero-point correction 0.427761 Eh
Thermal correction to Energy 0.450525 Eh
Thermal correction to Enthalpy 0.451470 Eh
Thermal correction to Gibbs Free Energy 0.375352 Eh
Sum of electronic and zero-point Energies -1094.157700 Eh
Sum of electronic and thermal Energies -1094.134936 Eh
Sum of electronic and thermal Enthalpies -1094.133992 Eh
Sum of electronic and thermal Free Energies -1094.210110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.5290 0.0996 -1.3415 17.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4210 -124.9876 -132.7759 -10.4919 -7.9278 4.5852

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