GENERAL INFO

Title: 000040171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25819
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: -1105.68965560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9150 3.2590 -2.3335 5.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8779 -122.2550 -149.2886 8.6912 2.8638 -1.4720

JOB |

Energies

Energy Value Units
SCF Done: -1105.68962650 Eh
Zero-point correction 0.329482 Eh
Thermal correction to Energy 0.350577 Eh
Thermal correction to Enthalpy 0.351521 Eh
Thermal correction to Gibbs Free Energy 0.277150 Eh
Sum of electronic and zero-point Energies -1105.360145 Eh
Sum of electronic and thermal Energies -1105.339050 Eh
Sum of electronic and thermal Enthalpies -1105.338105 Eh
Sum of electronic and thermal Free Energies -1105.412476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7281 3.4892 -2.3074 5.6033

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4613 -122.6649 -149.6917 8.1253 3.1973 -0.7176

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