GENERAL INFO

Title: 000089761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57839
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: -555.029278376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3754 5.3609 -0.0118 5.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9311 -65.8571 -80.4092 4.1226 0.0095 -0.0163

JOB |

Energies

Energy Value Units
SCF Done: -555.029279718 Eh
Zero-point correction 0.192330 Eh
Thermal correction to Energy 0.203727 Eh
Thermal correction to Enthalpy 0.204671 Eh
Thermal correction to Gibbs Free Energy 0.154250 Eh
Sum of electronic and zero-point Energies -554.836949 Eh
Sum of electronic and thermal Energies -554.825552 Eh
Sum of electronic and thermal Enthalpies -554.824608 Eh
Sum of electronic and thermal Free Energies -554.875029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4503 5.3412 0.0019 5.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6444 -65.7932 -80.4093 -3.3459 0.0083 0.0075

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