GENERAL INFO

Title: 000175511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 31 N 1 O 1
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: -1175.80816475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6117 0.6193 -0.8942 1.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3392 -166.7993 -168.9699 -1.3724 -0.5116 3.3984

JOB |

Energies

Energy Value Units
SCF Done: -1175.80813797 Eh
Zero-point correction 0.503384 Eh
Thermal correction to Energy 0.532634 Eh
Thermal correction to Enthalpy 0.533578 Eh
Thermal correction to Gibbs Free Energy 0.439306 Eh
Sum of electronic and zero-point Energies -1175.304754 Eh
Sum of electronic and thermal Energies -1175.275504 Eh
Sum of electronic and thermal Enthalpies -1175.274560 Eh
Sum of electronic and thermal Free Energies -1175.368832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6583 0.6355 0.7921 1.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3013 -167.4621 -167.7534 3.0042 -0.5663 -3.5256

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