GENERAL INFO

Title: 000009081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -477.864814411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2323 0.5092 -0.9307 1.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4199 -57.3210 -63.8962 -1.2048 0.8110 -2.1488

JOB |

Energies

Energy Value Units
SCF Done: -477.864798339 Eh
Zero-point correction 0.169957 Eh
Thermal correction to Energy 0.181170 Eh
Thermal correction to Enthalpy 0.182115 Eh
Thermal correction to Gibbs Free Energy 0.131463 Eh
Sum of electronic and zero-point Energies -477.694841 Eh
Sum of electronic and thermal Energies -477.683628 Eh
Sum of electronic and thermal Enthalpies -477.682684 Eh
Sum of electronic and thermal Free Energies -477.733336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2649 -0.3719 -0.9514 1.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3509 -57.8700 -63.3860 -1.0012 -0.9080 2.6561

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