GENERAL INFO

Title: 000058811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -938.411069659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3876 2.3417 1.5082 3.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1941 -114.3907 -124.4664 -6.5971 0.7215 -4.8124

JOB |

Energies

Energy Value Units
SCF Done: -938.410984033 Eh
Zero-point correction 0.321866 Eh
Thermal correction to Energy 0.341924 Eh
Thermal correction to Enthalpy 0.342868 Eh
Thermal correction to Gibbs Free Energy 0.271089 Eh
Sum of electronic and zero-point Energies -938.089118 Eh
Sum of electronic and thermal Energies -938.069060 Eh
Sum of electronic and thermal Enthalpies -938.068116 Eh
Sum of electronic and thermal Free Energies -938.139895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4300 2.2779 -1.5641 3.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6439 -115.7474 -124.5316 7.8533 1.4132 4.3389

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