GENERAL INFO

Title: 000117363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 N 2 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: -1266.03694382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6399 -3.5221 2.0745 4.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0728 -167.9968 -165.7781 -3.6700 -16.3010 13.5067

JOB |

Energies

Energy Value Units
SCF Done: -1266.03696216 Eh
Zero-point correction 0.493408 Eh
Thermal correction to Energy 0.521005 Eh
Thermal correction to Enthalpy 0.521949 Eh
Thermal correction to Gibbs Free Energy 0.430120 Eh
Sum of electronic and zero-point Energies -1265.543554 Eh
Sum of electronic and thermal Energies -1265.515957 Eh
Sum of electronic and thermal Enthalpies -1265.515013 Eh
Sum of electronic and thermal Free Energies -1265.606843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9396 2.9460 2.5233 4.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4532 -167.6504 -170.1318 -9.9833 18.9445 -11.0823

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