GENERAL INFO

Title: 000028742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 N 2 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: -1303.07377118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6661 -2.9498 2.3176 5.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8712 -154.5995 -167.4950 11.5263 -11.4729 -9.4244

JOB |

Energies

Energy Value Units
SCF Done: -1303.07372037 Eh
Zero-point correction 0.489019 Eh
Thermal correction to Energy 0.517671 Eh
Thermal correction to Enthalpy 0.518615 Eh
Thermal correction to Gibbs Free Energy 0.425835 Eh
Sum of electronic and zero-point Energies -1302.584701 Eh
Sum of electronic and thermal Energies -1302.556049 Eh
Sum of electronic and thermal Enthalpies -1302.555105 Eh
Sum of electronic and thermal Free Energies -1302.647885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5840 -3.6259 1.2287 5.2442

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1105 -149.4810 -172.1815 13.0340 -7.2886 -3.6347

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