GENERAL INFO

Title: 000101296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -476.716528821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8849 -1.6998 0.0035 3.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4042 -39.8880 -64.1773 -1.4597 -0.0106 -0.0098

JOB |

Energies

Energy Value Units
SCF Done: -476.716523283 Eh
Zero-point correction 0.149400 Eh
Thermal correction to Energy 0.159550 Eh
Thermal correction to Enthalpy 0.160494 Eh
Thermal correction to Gibbs Free Energy 0.114783 Eh
Sum of electronic and zero-point Energies -476.567124 Eh
Sum of electronic and thermal Energies -476.556974 Eh
Sum of electronic and thermal Enthalpies -476.556029 Eh
Sum of electronic and thermal Free Energies -476.601740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8650 -1.7331 0.0035 3.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2513 -40.1533 -64.1773 -1.7702 -0.0105 -0.0097

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