GENERAL INFO

Title: 000005186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2915
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: -1105.73541460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1995 -1.3074 -3.9205 5.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0056 -141.2594 -138.9449 -16.9686 -13.8479 1.8218

JOB |

Energies

Energy Value Units
SCF Done: -1105.73533741 Eh
Zero-point correction 0.329029 Eh
Thermal correction to Energy 0.350709 Eh
Thermal correction to Enthalpy 0.351653 Eh
Thermal correction to Gibbs Free Energy 0.274375 Eh
Sum of electronic and zero-point Energies -1105.406308 Eh
Sum of electronic and thermal Energies -1105.384629 Eh
Sum of electronic and thermal Enthalpies -1105.383685 Eh
Sum of electronic and thermal Free Energies -1105.460962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1042 -1.4377 3.9757 5.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9051 -140.9236 -140.0247 17.1842 -11.3077 -1.4958

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