GENERAL INFO

Title: 000014192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1096.94951699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0457 5.4404 1.3078 10.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7064 -119.6163 -126.0032 -16.1029 -1.5617 9.4482

JOB |

Energies

Energy Value Units
SCF Done: -1096.94947312 Eh
Zero-point correction 0.469404 Eh
Thermal correction to Energy 0.496043 Eh
Thermal correction to Enthalpy 0.496987 Eh
Thermal correction to Gibbs Free Energy 0.412852 Eh
Sum of electronic and zero-point Energies -1096.480069 Eh
Sum of electronic and thermal Energies -1096.453430 Eh
Sum of electronic and thermal Enthalpies -1096.452486 Eh
Sum of electronic and thermal Free Energies -1096.536621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4251 -6.0368 1.3095 9.6587

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2498 -116.6406 -125.5652 -18.2798 -0.1787 -9.2885

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