GENERAL INFO

Title: 000178375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 O 6
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: -1398.14913711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4322 -4.6233 -2.0295 5.2483

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9405 -171.5022 -180.0027 -16.5407 -34.0367 -19.2971

JOB |

Energies

Energy Value Units
SCF Done: -1398.14914313 Eh
Zero-point correction 0.481798 Eh
Thermal correction to Energy 0.511256 Eh
Thermal correction to Enthalpy 0.512200 Eh
Thermal correction to Gibbs Free Energy 0.421240 Eh
Sum of electronic and zero-point Energies -1397.667345 Eh
Sum of electronic and thermal Energies -1397.637887 Eh
Sum of electronic and thermal Enthalpies -1397.636943 Eh
Sum of electronic and thermal Free Energies -1397.727903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0562 -4.8287 1.7632 5.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5533 -177.3187 -174.7900 21.2059 -30.1698 21.6393

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