GENERAL INFO

Title: 000074264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42354
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: -514.788784262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0982 0.5781 0.6053 0.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2059 -68.0900 -64.0262 -2.3174 -1.9688 -2.4130

JOB |

Energies

Energy Value Units
SCF Done: -514.788790503 Eh
Zero-point correction 0.155549 Eh
Thermal correction to Energy 0.165988 Eh
Thermal correction to Enthalpy 0.166932 Eh
Thermal correction to Gibbs Free Energy 0.117274 Eh
Sum of electronic and zero-point Energies -514.633241 Eh
Sum of electronic and thermal Energies -514.622803 Eh
Sum of electronic and thermal Enthalpies -514.621858 Eh
Sum of electronic and thermal Free Energies -514.671517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1379 0.7831 -0.2791 0.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6599 -68.8456 -62.8810 4.4502 -0.2760 -0.2264

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