GENERAL INFO

Title: 000121705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -631.357292317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6653 -2.4622 0.2380 2.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6320 -83.7866 -84.5772 -17.2810 -0.4054 1.3478

JOB |

Energies

Energy Value Units
SCF Done: -631.357322761 Eh
Zero-point correction 0.219881 Eh
Thermal correction to Energy 0.232431 Eh
Thermal correction to Enthalpy 0.233375 Eh
Thermal correction to Gibbs Free Energy 0.180640 Eh
Sum of electronic and zero-point Energies -631.137441 Eh
Sum of electronic and thermal Energies -631.124892 Eh
Sum of electronic and thermal Enthalpies -631.123948 Eh
Sum of electronic and thermal Free Energies -631.176683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7388 -2.4434 0.2133 2.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6194 -84.7051 -84.5428 -16.6818 -0.6101 1.2935

Report data Creative Commons License
This HTML file Creative Commons License