GENERAL INFO

Title: 000039322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 2
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: -901.301916371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0786 1.3348 1.2875 1.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2210 -117.4137 -125.9462 -3.9410 0.3521 -7.0390

JOB |

Energies

Energy Value Units
SCF Done: -901.301839661 Eh
Zero-point correction 0.327046 Eh
Thermal correction to Energy 0.344464 Eh
Thermal correction to Enthalpy 0.345409 Eh
Thermal correction to Gibbs Free Energy 0.281062 Eh
Sum of electronic and zero-point Energies -900.974794 Eh
Sum of electronic and thermal Energies -900.957375 Eh
Sum of electronic and thermal Enthalpies -900.956431 Eh
Sum of electronic and thermal Free Energies -901.020778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0263 -1.3160 1.3085 1.8560

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8207 -117.7087 -126.2037 -2.9884 -1.2654 7.0020

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