GENERAL INFO

Title: 000068857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 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: -1097.80526343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0121 1.1958 -0.8454 4.2710

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7760 -145.0049 -157.1991 -2.6557 -14.5223 5.2242

JOB |

Energies

Energy Value Units
SCF Done: -1097.80520181 Eh
Zero-point correction 0.480608 Eh
Thermal correction to Energy 0.506303 Eh
Thermal correction to Enthalpy 0.507247 Eh
Thermal correction to Gibbs Free Energy 0.423114 Eh
Sum of electronic and zero-point Energies -1097.324594 Eh
Sum of electronic and thermal Energies -1097.298899 Eh
Sum of electronic and thermal Enthalpies -1097.297955 Eh
Sum of electronic and thermal Free Energies -1097.382088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1495 -0.8375 -0.5669 4.2710

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5765 -143.3749 -161.6344 -5.2689 13.3754 -3.1566

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