GENERAL INFO

Title: 000214073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H33NO2
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: -1137.98753115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8706 -0.7051 1.9833 2.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5651 -148.5247 -157.6156 -0.9448 -2.4915 0.2915

JOB |

Energies

Energy Value Units
SCF Done: -1137.98752565 Eh
Zero-point correction 0.516158 Eh
Thermal correction to Energy 0.542528 Eh
Thermal correction to Enthalpy 0.543472 Eh
Thermal correction to Gibbs Free Energy 0.456544 Eh
Sum of electronic and zero-point Energies -1137.471368 Eh
Sum of electronic and thermal Energies -1137.444997 Eh
Sum of electronic and thermal Enthalpies -1137.444053 Eh
Sum of electronic and thermal Free Energies -1137.530982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2429 1.8937 -2.0700 2.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5169 -160.1301 -157.7803 -3.4071 0.5569 2.9015

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