GENERAL INFO

Title: 000022221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1225.82262826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0449 -3.6762 -3.6268 5.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4600 -156.5870 -166.4426 -9.4506 -10.3021 -5.4144

JOB |

Energies

Energy Value Units
SCF Done: -1225.82264283 Eh
Zero-point correction 0.454824 Eh
Thermal correction to Energy 0.483618 Eh
Thermal correction to Enthalpy 0.484562 Eh
Thermal correction to Gibbs Free Energy 0.390173 Eh
Sum of electronic and zero-point Energies -1225.367819 Eh
Sum of electronic and thermal Energies -1225.339025 Eh
Sum of electronic and thermal Enthalpies -1225.338081 Eh
Sum of electronic and thermal Free Energies -1225.432470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3950 4.7271 2.0403 5.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3248 -164.2045 -161.6602 9.7865 4.5494 -8.0982

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