GENERAL INFO

Title: 000071492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1286.27413652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.5332 -3.9522 -1.0530 18.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0611 -144.8617 -145.8464 11.7060 -1.7548 0.5798

JOB |

Energies

Energy Value Units
SCF Done: -1286.27405551 Eh
Zero-point correction 0.494677 Eh
Thermal correction to Energy 0.521999 Eh
Thermal correction to Enthalpy 0.522943 Eh
Thermal correction to Gibbs Free Energy 0.434947 Eh
Sum of electronic and zero-point Energies -1285.779379 Eh
Sum of electronic and thermal Energies -1285.752057 Eh
Sum of electronic and thermal Enthalpies -1285.751112 Eh
Sum of electronic and thermal Free Energies -1285.839108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.7159 3.7609 -1.3628 17.1879

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7274 -144.9170 -146.1162 -7.8448 7.9459 -0.3899

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