GENERAL INFO

Title: 000194670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -632.537300593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7974 3.9639 -0.6928 4.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0415 -77.0148 -84.5887 8.3724 2.0250 -1.5809

JOB |

Energies

Energy Value Units
SCF Done: -632.537254526 Eh
Zero-point correction 0.241738 Eh
Thermal correction to Energy 0.255185 Eh
Thermal correction to Enthalpy 0.256129 Eh
Thermal correction to Gibbs Free Energy 0.202487 Eh
Sum of electronic and zero-point Energies -632.295516 Eh
Sum of electronic and thermal Energies -632.282070 Eh
Sum of electronic and thermal Enthalpies -632.281125 Eh
Sum of electronic and thermal Free Energies -632.334768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6707 -4.0175 0.4862 4.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9457 -75.9062 -84.6023 -7.9660 -2.5826 -0.2215

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