GENERAL INFO

Title: 000018559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 N 1 O 4
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: -1287.09796811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6232 0.8751 0.8427 3.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8946 -166.7191 -170.0706 -0.9411 -7.7882 -3.5754

JOB |

Energies

Energy Value Units
SCF Done: -1287.09792986 Eh
Zero-point correction 0.505290 Eh
Thermal correction to Energy 0.531784 Eh
Thermal correction to Enthalpy 0.532728 Eh
Thermal correction to Gibbs Free Energy 0.445169 Eh
Sum of electronic and zero-point Energies -1286.592640 Eh
Sum of electronic and thermal Energies -1286.566146 Eh
Sum of electronic and thermal Enthalpies -1286.565202 Eh
Sum of electronic and thermal Free Energies -1286.652761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4915 -1.2043 -0.9799 3.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7366 -166.4267 -170.3508 0.6320 8.1940 -2.5856

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