GENERAL INFO

Title: 000039051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 O 2
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: -1097.60968164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9260 1.5644 0.7951 2.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2205 -147.3443 -149.5990 5.7528 8.7849 2.8647

JOB |

Energies

Energy Value Units
SCF Done: -1097.60964050 Eh
Zero-point correction 0.464656 Eh
Thermal correction to Energy 0.490851 Eh
Thermal correction to Enthalpy 0.491795 Eh
Thermal correction to Gibbs Free Energy 0.406925 Eh
Sum of electronic and zero-point Energies -1097.144985 Eh
Sum of electronic and thermal Energies -1097.118790 Eh
Sum of electronic and thermal Enthalpies -1097.117845 Eh
Sum of electronic and thermal Free Energies -1097.202715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9833 -1.4659 -0.8413 2.6058

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3503 -147.0350 -149.9374 -5.6257 -8.6845 3.1412

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