GENERAL INFO

Title: 000161805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 O 2
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: -514.772419529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2404 -1.4171 0.7491 5.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0987 -58.1938 -64.4970 3.0468 -4.1221 2.2920

JOB |

Energies

Energy Value Units
SCF Done: -514.772427446 Eh
Zero-point correction 0.156720 Eh
Thermal correction to Energy 0.166428 Eh
Thermal correction to Enthalpy 0.167372 Eh
Thermal correction to Gibbs Free Energy 0.121548 Eh
Sum of electronic and zero-point Energies -514.615707 Eh
Sum of electronic and thermal Energies -514.605999 Eh
Sum of electronic and thermal Enthalpies -514.605055 Eh
Sum of electronic and thermal Free Energies -514.650880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2059 1.5296 -0.7674 5.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8551 -57.8700 -64.5308 -2.7502 4.0917 2.1160

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