GENERAL INFO

Title: 000085574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54159
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: -554.937539264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9529 -3.1734 2.4053 4.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9329 -84.0896 -70.3138 15.3845 3.8168 4.1885

JOB |

Energies

Energy Value Units
SCF Done: -554.937560964 Eh
Zero-point correction 0.189582 Eh
Thermal correction to Energy 0.201702 Eh
Thermal correction to Enthalpy 0.202646 Eh
Thermal correction to Gibbs Free Energy 0.150455 Eh
Sum of electronic and zero-point Energies -554.747979 Eh
Sum of electronic and thermal Energies -554.735859 Eh
Sum of electronic and thermal Enthalpies -554.734915 Eh
Sum of electronic and thermal Free Energies -554.787106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8139 0.2745 -4.0725 4.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0094 -72.7380 -83.7271 -12.5332 9.4779 6.7099

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