GENERAL INFO

Title: 000049054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1172.71347250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1744 -3.8734 -0.7469 3.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7448 -165.5528 -156.7144 -7.9513 0.9793 0.5477

JOB |

Energies

Energy Value Units
SCF Done: -1172.71335028 Eh
Zero-point correction 0.470326 Eh
Thermal correction to Energy 0.496447 Eh
Thermal correction to Enthalpy 0.497391 Eh
Thermal correction to Gibbs Free Energy 0.408104 Eh
Sum of electronic and zero-point Energies -1172.243024 Eh
Sum of electronic and thermal Energies -1172.216904 Eh
Sum of electronic and thermal Enthalpies -1172.215959 Eh
Sum of electronic and thermal Free Energies -1172.305246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1962 -3.9144 -0.4793 3.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6509 -165.8948 -156.7993 -8.4848 1.4818 1.0217

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