GENERAL INFO

Title: 000149773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -1106.90731995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3191 2.8904 -0.4700 2.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4872 -151.7231 -141.5073 -19.0857 0.5716 -0.0643

JOB |

Energies

Energy Value Units
SCF Done: -1106.90729318 Eh
Zero-point correction 0.348070 Eh
Thermal correction to Energy 0.370355 Eh
Thermal correction to Enthalpy 0.371299 Eh
Thermal correction to Gibbs Free Energy 0.295438 Eh
Sum of electronic and zero-point Energies -1106.559223 Eh
Sum of electronic and thermal Energies -1106.536938 Eh
Sum of electronic and thermal Enthalpies -1106.535994 Eh
Sum of electronic and thermal Free Energies -1106.611856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3006 -2.9277 0.1229 2.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5016 -151.0853 -142.0929 -19.6679 2.7488 2.6602

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