GENERAL INFO

Title: 000106353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 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: -976.395481309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5771 -1.5328 0.2111 7.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9765 -130.4983 -127.6248 17.1716 -5.4817 3.6742

JOB |

Energies

Energy Value Units
SCF Done: -976.395307252 Eh
Zero-point correction 0.330439 Eh
Thermal correction to Energy 0.348677 Eh
Thermal correction to Enthalpy 0.349621 Eh
Thermal correction to Gibbs Free Energy 0.281718 Eh
Sum of electronic and zero-point Energies -976.064868 Eh
Sum of electronic and thermal Energies -976.046630 Eh
Sum of electronic and thermal Enthalpies -976.045686 Eh
Sum of electronic and thermal Free Energies -976.113589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5351 -1.7300 0.1981 7.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7400 -132.4435 -126.3370 -18.4726 -1.6538 -2.6983

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