GENERAL INFO

Title: 000005010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 2 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: -1301.90740503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3640 -0.2778 2.7597 2.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7376 -144.4205 -174.0715 -3.4946 -8.0007 9.4036

JOB |

Energies

Energy Value Units
SCF Done: -1301.90733559 Eh
Zero-point correction 0.468481 Eh
Thermal correction to Energy 0.496142 Eh
Thermal correction to Enthalpy 0.497086 Eh
Thermal correction to Gibbs Free Energy 0.406050 Eh
Sum of electronic and zero-point Energies -1301.438854 Eh
Sum of electronic and thermal Energies -1301.411194 Eh
Sum of electronic and thermal Enthalpies -1301.410249 Eh
Sum of electronic and thermal Free Energies -1301.501286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4487 0.2174 -2.7538 2.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6804 -145.8185 -174.1583 5.7146 9.6201 8.3381

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