GENERAL INFO

Title: 000117244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89662
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: -1106.94736968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7954 -0.0210 -0.2997 0.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9883 -148.7543 -128.5156 -6.9134 8.8322 6.5704

JOB |

Energies

Energy Value Units
SCF Done: -1106.94737036 Eh
Zero-point correction 0.350900 Eh
Thermal correction to Energy 0.373001 Eh
Thermal correction to Enthalpy 0.373945 Eh
Thermal correction to Gibbs Free Energy 0.296929 Eh
Sum of electronic and zero-point Energies -1106.596471 Eh
Sum of electronic and thermal Energies -1106.574370 Eh
Sum of electronic and thermal Enthalpies -1106.573425 Eh
Sum of electronic and thermal Free Energies -1106.650441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7947 0.0199 -0.3016 0.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1098 -148.7463 -128.4640 -7.0008 -8.8409 -6.5200

Report data Creative Commons License
This HTML file Creative Commons License