GENERAL INFO

Title: 000100279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81684
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: -1108.10453938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0135 6.9918 6.0451 9.2427

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4420 -149.3353 -135.6128 -0.0845 0.0629 -4.6180

JOB |

Energies

Energy Value Units
SCF Done: -1108.10454377 Eh
Zero-point correction 0.369267 Eh
Thermal correction to Energy 0.393612 Eh
Thermal correction to Enthalpy 0.394556 Eh
Thermal correction to Gibbs Free Energy 0.313085 Eh
Sum of electronic and zero-point Energies -1107.735276 Eh
Sum of electronic and thermal Energies -1107.710932 Eh
Sum of electronic and thermal Enthalpies -1107.709988 Eh
Sum of electronic and thermal Free Energies -1107.791459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0235 -7.3434 5.6118 9.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4424 -145.7313 -136.6621 -0.0957 -0.0476 3.2060

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