GENERAL INFO

Title: 000144245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77360
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: -514.707646199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3500 -2.3757 0.4230 2.7650

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7108 -58.6238 -63.8846 -7.2709 -1.8586 -2.7024

JOB |

Energies

Energy Value Units
SCF Done: -514.707655233 Eh
Zero-point correction 0.154234 Eh
Thermal correction to Energy 0.164582 Eh
Thermal correction to Enthalpy 0.165526 Eh
Thermal correction to Gibbs Free Energy 0.116445 Eh
Sum of electronic and zero-point Energies -514.553421 Eh
Sum of electronic and thermal Energies -514.543073 Eh
Sum of electronic and thermal Enthalpies -514.542129 Eh
Sum of electronic and thermal Free Energies -514.591210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2744 2.4036 -0.4951 2.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0155 -59.3844 -63.7003 7.4806 1.4984 -3.2386

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