GENERAL INFO

Title: 000140995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -478.908468804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2078 0.4274 -1.0212 4.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3993 -56.9270 -65.3985 1.2557 1.5940 -0.6533

JOB |

Energies

Energy Value Units
SCF Done: -478.908481840 Eh
Zero-point correction 0.181098 Eh
Thermal correction to Energy 0.191357 Eh
Thermal correction to Enthalpy 0.192302 Eh
Thermal correction to Gibbs Free Energy 0.143277 Eh
Sum of electronic and zero-point Energies -478.727383 Eh
Sum of electronic and thermal Energies -478.717124 Eh
Sum of electronic and thermal Enthalpies -478.716180 Eh
Sum of electronic and thermal Free Energies -478.765205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1792 -0.3346 -1.1633 4.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4410 -56.8115 -65.5068 -0.2701 -0.6169 -0.0250

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