GENERAL INFO

Title: 000153102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 O 3
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: -1030.59728646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1121 -1.5668 -0.0209 5.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2060 -130.7774 -136.3555 17.5887 1.4687 1.1310

JOB |

Energies

Energy Value Units
SCF Done: -1030.59722031 Eh
Zero-point correction 0.323562 Eh
Thermal correction to Energy 0.343614 Eh
Thermal correction to Enthalpy 0.344559 Eh
Thermal correction to Gibbs Free Energy 0.274328 Eh
Sum of electronic and zero-point Energies -1030.273658 Eh
Sum of electronic and thermal Energies -1030.253606 Eh
Sum of electronic and thermal Enthalpies -1030.252662 Eh
Sum of electronic and thermal Free Energies -1030.322892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2141 -1.1758 -0.1317 5.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2856 -127.8354 -136.4911 -18.8625 0.2075 -0.7991

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