GENERAL INFO

Title: 000004350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -1108.11343211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1063 -0.3157 4.2068 4.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8890 -166.3136 -135.2542 -15.8745 -0.8715 1.8795

JOB |

Energies

Energy Value Units
SCF Done: -1108.11327198 Eh
Zero-point correction 0.374439 Eh
Thermal correction to Energy 0.397004 Eh
Thermal correction to Enthalpy 0.397948 Eh
Thermal correction to Gibbs Free Energy 0.319825 Eh
Sum of electronic and zero-point Energies -1107.738833 Eh
Sum of electronic and thermal Energies -1107.716268 Eh
Sum of electronic and thermal Enthalpies -1107.715324 Eh
Sum of electronic and thermal Free Energies -1107.793447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1306 0.7103 4.1576 4.2198

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0651 -166.1403 -136.2605 16.1942 0.3469 1.6982

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