GENERAL INFO

Title: 000108939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -982.158547707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1431 0.8529 -0.6427 6.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1648 -132.7456 -136.7977 -6.9534 9.8009 1.7091

JOB |

Energies

Energy Value Units
SCF Done: -982.158530370 Eh
Zero-point correction 0.429376 Eh
Thermal correction to Energy 0.449811 Eh
Thermal correction to Enthalpy 0.450755 Eh
Thermal correction to Gibbs Free Energy 0.382510 Eh
Sum of electronic and zero-point Energies -981.729154 Eh
Sum of electronic and thermal Energies -981.708719 Eh
Sum of electronic and thermal Enthalpies -981.707775 Eh
Sum of electronic and thermal Free Energies -981.776021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1517 0.8596 -0.5449 6.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8456 -132.7410 -137.0144 -6.9886 10.4621 1.7987

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