GENERAL INFO

Title: 000056906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 O 3
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: -1172.65126935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2746 7.2821 -0.0629 7.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3767 -180.1512 -163.4052 -25.5031 5.1039 0.3230

JOB |

Energies

Energy Value Units
SCF Done: -1172.65126999 Eh
Zero-point correction 0.468646 Eh
Thermal correction to Energy 0.495874 Eh
Thermal correction to Enthalpy 0.496819 Eh
Thermal correction to Gibbs Free Energy 0.405458 Eh
Sum of electronic and zero-point Energies -1172.182624 Eh
Sum of electronic and thermal Energies -1172.155396 Eh
Sum of electronic and thermal Enthalpies -1172.154451 Eh
Sum of electronic and thermal Free Energies -1172.245812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5192 7.2669 0.1710 7.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5336 -177.4030 -163.3973 -29.2022 4.2113 -0.4712

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