GENERAL INFO

Title: 000158141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1054.95455507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8802 2.8971 1.2867 3.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2452 -147.2138 -144.7874 4.9207 -2.4867 -1.7146

JOB |

Energies

Energy Value Units
SCF Done: -1054.95457620 Eh
Zero-point correction 0.381707 Eh
Thermal correction to Energy 0.405712 Eh
Thermal correction to Enthalpy 0.406656 Eh
Thermal correction to Gibbs Free Energy 0.326671 Eh
Sum of electronic and zero-point Energies -1054.572870 Eh
Sum of electronic and thermal Energies -1054.548864 Eh
Sum of electronic and thermal Enthalpies -1054.547920 Eh
Sum of electronic and thermal Free Energies -1054.627905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7726 2.9179 1.3087 3.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2054 -147.3665 -144.9539 3.7772 -3.2131 -2.0106

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