GENERAL INFO

Title: 000184857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112049
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: -976.368755844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9127 -0.6377 1.2460 3.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8959 -128.4011 -127.3290 13.1262 -2.0479 1.2978

JOB |

Energies

Energy Value Units
SCF Done: -976.368746831 Eh
Zero-point correction 0.325238 Eh
Thermal correction to Energy 0.346739 Eh
Thermal correction to Enthalpy 0.347683 Eh
Thermal correction to Gibbs Free Energy 0.270019 Eh
Sum of electronic and zero-point Energies -976.043508 Eh
Sum of electronic and thermal Energies -976.022008 Eh
Sum of electronic and thermal Enthalpies -976.021064 Eh
Sum of electronic and thermal Free Energies -976.098728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8593 1.5023 0.0963 3.2314

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4709 -127.5283 -126.7481 10.1246 -10.2790 0.6572

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