GENERAL INFO

Title: 000158753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 3 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: -1356.08491928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7076 -1.0233 5.3433 5.7021

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7513 -179.0568 -168.3662 -2.0633 4.2198 -9.3164

JOB |

Energies

Energy Value Units
SCF Done: -1356.08485703 Eh
Zero-point correction 0.463654 Eh
Thermal correction to Energy 0.492392 Eh
Thermal correction to Enthalpy 0.493336 Eh
Thermal correction to Gibbs Free Energy 0.397333 Eh
Sum of electronic and zero-point Energies -1355.621203 Eh
Sum of electronic and thermal Energies -1355.592465 Eh
Sum of electronic and thermal Enthalpies -1355.591521 Eh
Sum of electronic and thermal Free Energies -1355.687524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5479 1.0641 -5.3844 5.7027

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6553 -183.7003 -163.2359 -1.1505 4.7200 2.2731

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