GENERAL INFO

Title: 000031806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 1 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: -1320.60332485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4489 0.3455 -0.0945 2.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0242 -148.3922 -167.9549 3.9409 -2.7232 5.7457

JOB |

Energies

Energy Value Units
SCF Done: -1320.60334298 Eh
Zero-point correction 0.436331 Eh
Thermal correction to Energy 0.461604 Eh
Thermal correction to Enthalpy 0.462549 Eh
Thermal correction to Gibbs Free Energy 0.379962 Eh
Sum of electronic and zero-point Energies -1320.167012 Eh
Sum of electronic and thermal Energies -1320.141739 Eh
Sum of electronic and thermal Enthalpies -1320.140794 Eh
Sum of electronic and thermal Free Energies -1320.223381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4392 0.4151 0.0666 2.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2124 -147.8800 -168.3237 -3.8301 -2.5688 -5.2089

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