GENERAL INFO

Title: 000020549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -1105.73816316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9105 -5.8375 2.0781 6.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9579 -106.3318 -141.9216 6.7420 6.4928 -4.3398

JOB |

Energies

Energy Value Units
SCF Done: -1105.73816548 Eh
Zero-point correction 0.328602 Eh
Thermal correction to Energy 0.350276 Eh
Thermal correction to Enthalpy 0.351220 Eh
Thermal correction to Gibbs Free Energy 0.276920 Eh
Sum of electronic and zero-point Energies -1105.409564 Eh
Sum of electronic and thermal Energies -1105.387890 Eh
Sum of electronic and thermal Enthalpies -1105.386945 Eh
Sum of electronic and thermal Free Energies -1105.461245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8627 -5.8504 2.0851 6.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9537 -108.1752 -141.8690 7.2395 6.4996 -4.0501

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