GENERAL INFO

Title: 000046183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 N 2 O 5
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: -1378.21595616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0914 -4.6688 1.8599 5.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0348 -188.3532 -166.3624 13.1168 -16.2276 -16.9302

JOB |

Energies

Energy Value Units
SCF Done: -1378.21608890 Eh
Zero-point correction 0.492832 Eh
Thermal correction to Energy 0.523193 Eh
Thermal correction to Enthalpy 0.524137 Eh
Thermal correction to Gibbs Free Energy 0.427825 Eh
Sum of electronic and zero-point Energies -1377.723257 Eh
Sum of electronic and thermal Energies -1377.692896 Eh
Sum of electronic and thermal Enthalpies -1377.691952 Eh
Sum of electronic and thermal Free Energies -1377.788264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0138 -5.0374 1.0347 5.1426

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7909 -176.8398 -171.8002 11.1241 -7.9849 -22.4820

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