GENERAL INFO

Title: 000141176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -477.676950653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2288 -1.0410 0.3725 6.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3375 -57.1583 -66.9681 -6.8796 -1.0544 -0.0546

JOB |

Energies

Energy Value Units
SCF Done: -477.676939222 Eh
Zero-point correction 0.156563 Eh
Thermal correction to Energy 0.166841 Eh
Thermal correction to Enthalpy 0.167785 Eh
Thermal correction to Gibbs Free Energy 0.120395 Eh
Sum of electronic and zero-point Energies -477.520376 Eh
Sum of electronic and thermal Energies -477.510098 Eh
Sum of electronic and thermal Enthalpies -477.509154 Eh
Sum of electronic and thermal Free Energies -477.556544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2522 -0.9634 -0.0024 6.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9698 -57.3273 -66.9038 6.9181 -0.0240 0.0064

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