GENERAL INFO

Title: 000018440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1172.68710760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3485 0.3340 0.2750 0.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1129 -158.6653 -154.5725 -3.2355 4.8824 -2.0293

JOB |

Energies

Energy Value Units
SCF Done: -1172.68702885 Eh
Zero-point correction 0.468449 Eh
Thermal correction to Energy 0.495419 Eh
Thermal correction to Enthalpy 0.496363 Eh
Thermal correction to Gibbs Free Energy 0.406651 Eh
Sum of electronic and zero-point Energies -1172.218580 Eh
Sum of electronic and thermal Energies -1172.191610 Eh
Sum of electronic and thermal Enthalpies -1172.190666 Eh
Sum of electronic and thermal Free Energies -1172.280378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3855 0.3443 0.2047 0.5559

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6484 -158.6436 -154.1610 -3.2304 5.1181 -1.6177

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