GENERAL INFO

Title: 000001246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 O 4
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: -1169.27443768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8184 -0.2187 1.6484 3.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5198 -135.9681 -147.0940 -11.5642 5.7538 -4.7616

JOB |

Energies

Energy Value Units
SCF Done: -1169.27445608 Eh
Zero-point correction 0.419489 Eh
Thermal correction to Energy 0.442510 Eh
Thermal correction to Enthalpy 0.443454 Eh
Thermal correction to Gibbs Free Energy 0.367950 Eh
Sum of electronic and zero-point Energies -1168.854967 Eh
Sum of electronic and thermal Energies -1168.831946 Eh
Sum of electronic and thermal Enthalpies -1168.831002 Eh
Sum of electronic and thermal Free Energies -1168.906506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8189 0.2142 1.6477 3.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6308 -136.2725 -146.9230 -11.6897 -5.9978 4.9008

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