GENERAL INFO

Title: 000179560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1169.72154972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6686 4.5466 -0.5060 11.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7265 -84.9375 -147.9613 21.3809 -3.0342 -0.3126

JOB |

Energies

Energy Value Units
SCF Done: -1169.72144775 Eh
Zero-point correction 0.432718 Eh
Thermal correction to Energy 0.457699 Eh
Thermal correction to Enthalpy 0.458643 Eh
Thermal correction to Gibbs Free Energy 0.379436 Eh
Sum of electronic and zero-point Energies -1169.288730 Eh
Sum of electronic and thermal Energies -1169.263749 Eh
Sum of electronic and thermal Enthalpies -1169.262804 Eh
Sum of electronic and thermal Free Energies -1169.342011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7687 -4.5380 -0.5135 11.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3354 -83.8673 -147.9956 -20.8972 -1.9765 -0.6757

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