GENERAL INFO

Title: 000170628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102299
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: -632.567908467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1570 -2.7348 -0.0044 4.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9867 -83.2829 -86.8026 5.0959 -0.0264 0.0152

JOB |

Energies

Energy Value Units
SCF Done: -632.567917050 Eh
Zero-point correction 0.239744 Eh
Thermal correction to Energy 0.254579 Eh
Thermal correction to Enthalpy 0.255523 Eh
Thermal correction to Gibbs Free Energy 0.196860 Eh
Sum of electronic and zero-point Energies -632.328173 Eh
Sum of electronic and thermal Energies -632.313338 Eh
Sum of electronic and thermal Enthalpies -632.312394 Eh
Sum of electronic and thermal Free Energies -632.371057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1249 -2.7831 -0.0089 4.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8558 -83.6446 -86.8027 4.9534 -0.0360 0.0182

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