GENERAL INFO

Title: 000030408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20830
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: -631.362055769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5520 -2.5615 -1.3276 2.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4100 -86.8137 -84.8860 5.9552 0.0242 -0.3894

JOB |

Energies

Energy Value Units
SCF Done: -631.362059451 Eh
Zero-point correction 0.219615 Eh
Thermal correction to Energy 0.232294 Eh
Thermal correction to Enthalpy 0.233238 Eh
Thermal correction to Gibbs Free Energy 0.179755 Eh
Sum of electronic and zero-point Energies -631.142444 Eh
Sum of electronic and thermal Energies -631.129766 Eh
Sum of electronic and thermal Enthalpies -631.128821 Eh
Sum of electronic and thermal Free Energies -631.182305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5662 -2.5744 1.2962 2.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6527 -86.8552 -85.0121 -5.5553 -0.6006 0.6338

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