GENERAL INFO

Title: 000255340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO2
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: -477.918418532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7982 -3.8418 -2.6535 5.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1608 -63.3511 -63.2281 -7.8088 -3.8634 -3.3156

JOB |

Energies

Energy Value Units
SCF Done: -477.918388758 Eh
Zero-point correction 0.169893 Eh
Thermal correction to Energy 0.181585 Eh
Thermal correction to Enthalpy 0.182529 Eh
Thermal correction to Gibbs Free Energy 0.130388 Eh
Sum of electronic and zero-point Energies -477.748496 Eh
Sum of electronic and thermal Energies -477.736804 Eh
Sum of electronic and thermal Enthalpies -477.735860 Eh
Sum of electronic and thermal Free Energies -477.788001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3501 -3.9507 -2.7573 5.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9218 -65.4162 -63.6141 -7.9081 -3.8725 -4.2306

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