GENERAL INFO

Title: 000097252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63692
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: -555.042179135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3176 -0.3534 -0.0001 4.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2042 -60.7468 -79.9156 1.8025 -0.0006 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -555.042140240 Eh
Zero-point correction 0.193014 Eh
Thermal correction to Energy 0.203891 Eh
Thermal correction to Enthalpy 0.204835 Eh
Thermal correction to Gibbs Free Energy 0.157011 Eh
Sum of electronic and zero-point Energies -554.849127 Eh
Sum of electronic and thermal Energies -554.838250 Eh
Sum of electronic and thermal Enthalpies -554.837305 Eh
Sum of electronic and thermal Free Energies -554.885129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3271 -0.2063 0.0001 4.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9039 -60.7298 -79.9138 1.6498 0.0011 -0.0002

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