GENERAL INFO

Title: 000143438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77942
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: -555.006865605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4711 -0.0001 -0.0005 9.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5917 -62.7989 -79.9793 0.0000 0.0031 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -555.006865605 Eh
Zero-point correction 0.191166 Eh
Thermal correction to Energy 0.201545 Eh
Thermal correction to Enthalpy 0.202489 Eh
Thermal correction to Gibbs Free Energy 0.155088 Eh
Sum of electronic and zero-point Energies -554.815700 Eh
Sum of electronic and thermal Energies -554.805321 Eh
Sum of electronic and thermal Enthalpies -554.804377 Eh
Sum of electronic and thermal Free Energies -554.851777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4711 0.0000 0.0005 9.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9872 -62.7989 -79.9793 -0.0001 0.0022 0.0003

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