GENERAL INFO

Title: 000154816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 O 5
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: -1180.83856802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9430 -4.8467 0.0659 4.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2031 -153.8640 -149.7602 -4.8445 28.2658 1.3604

JOB |

Energies

Energy Value Units
SCF Done: -1180.83857611 Eh
Zero-point correction 0.326852 Eh
Thermal correction to Energy 0.351682 Eh
Thermal correction to Enthalpy 0.352626 Eh
Thermal correction to Gibbs Free Energy 0.267379 Eh
Sum of electronic and zero-point Energies -1180.511724 Eh
Sum of electronic and thermal Energies -1180.486894 Eh
Sum of electronic and thermal Enthalpies -1180.485950 Eh
Sum of electronic and thermal Free Energies -1180.571197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9142 -4.8468 0.2370 4.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0539 -152.4602 -150.1287 -3.7025 28.0884 1.7026

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