GENERAL INFO

Title: 000066524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 1
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: -555.026761805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1247 -2.6970 0.2396 2.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8246 -67.2524 -82.9530 8.0428 0.4506 1.4688

JOB |

Energies

Energy Value Units
SCF Done: -555.026710411 Eh
Zero-point correction 0.191250 Eh
Thermal correction to Energy 0.203271 Eh
Thermal correction to Enthalpy 0.204215 Eh
Thermal correction to Gibbs Free Energy 0.153978 Eh
Sum of electronic and zero-point Energies -554.835460 Eh
Sum of electronic and thermal Energies -554.823439 Eh
Sum of electronic and thermal Enthalpies -554.822495 Eh
Sum of electronic and thermal Free Energies -554.872733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0955 -2.6946 -0.2771 2.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5592 -68.5124 -82.9994 -7.3820 0.4395 -1.2573

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