GENERAL INFO

Title: 000033175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -1031.77148540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0808 3.5157 -2.0965 4.0942

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4576 -146.8444 -127.9597 -17.7604 -2.9541 -1.5078

JOB |

Energies

Energy Value Units
SCF Done: -1031.77143326 Eh
Zero-point correction 0.346178 Eh
Thermal correction to Energy 0.367141 Eh
Thermal correction to Enthalpy 0.368085 Eh
Thermal correction to Gibbs Free Energy 0.290409 Eh
Sum of electronic and zero-point Energies -1031.425255 Eh
Sum of electronic and thermal Energies -1031.404293 Eh
Sum of electronic and thermal Enthalpies -1031.403348 Eh
Sum of electronic and thermal Free Energies -1031.481024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0587 -2.4556 3.2754 4.0941

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9327 -146.5544 -130.3284 16.5195 -3.7083 6.1025

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