GENERAL INFO

Title: 000254884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27NO
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: -945.067272436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8048 0.0888 1.0339 5.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0057 -128.1738 -138.5720 1.1128 4.1494 -1.3656

JOB |

Energies

Energy Value Units
SCF Done: -945.067261852 Eh
Zero-point correction 0.429783 Eh
Thermal correction to Energy 0.450435 Eh
Thermal correction to Enthalpy 0.451379 Eh
Thermal correction to Gibbs Free Energy 0.381046 Eh
Sum of electronic and zero-point Energies -944.637479 Eh
Sum of electronic and thermal Energies -944.616827 Eh
Sum of electronic and thermal Enthalpies -944.615883 Eh
Sum of electronic and thermal Free Energies -944.686216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7873 0.1113 1.1255 5.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8111 -128.1402 -138.8089 1.3569 5.1804 -1.2044

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