GENERAL INFO

Title: 000014088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9556
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: -476.746498214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6489 0.3744 -0.0012 0.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2379 -70.8385 -58.5036 -8.6248 0.0183 0.0122

JOB |

Energies

Energy Value Units
SCF Done: -476.746500915 Eh
Zero-point correction 0.149298 Eh
Thermal correction to Energy 0.159069 Eh
Thermal correction to Enthalpy 0.160014 Eh
Thermal correction to Gibbs Free Energy 0.114387 Eh
Sum of electronic and zero-point Energies -476.597203 Eh
Sum of electronic and thermal Energies -476.587431 Eh
Sum of electronic and thermal Enthalpies -476.586487 Eh
Sum of electronic and thermal Free Energies -476.632114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6688 0.3369 0.0002 0.7489

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1743 -71.7456 -58.5037 7.4474 0.0012 -0.0008

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