GENERAL INFO

Title: 000018691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13363
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: -632.563208819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3098 2.2013 0.7004 2.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4557 -79.3732 -86.8283 1.0335 -0.9417 -0.3475

JOB |

Energies

Energy Value Units
SCF Done: -632.563210706 Eh
Zero-point correction 0.239833 Eh
Thermal correction to Energy 0.254116 Eh
Thermal correction to Enthalpy 0.255060 Eh
Thermal correction to Gibbs Free Energy 0.197759 Eh
Sum of electronic and zero-point Energies -632.323377 Eh
Sum of electronic and thermal Energies -632.309095 Eh
Sum of electronic and thermal Enthalpies -632.308151 Eh
Sum of electronic and thermal Free Energies -632.365452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2881 2.2316 0.6425 2.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8248 -79.3994 -87.0008 1.2066 0.0887 -0.4951

Report data Creative Commons License
This HTML file Creative Commons License