GENERAL INFO

Title: 000146090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78879
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: -477.872675836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3108 0.4446 0.4561 0.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6707 -55.8072 -58.4441 2.5827 2.5637 -0.3265

JOB |

Energies

Energy Value Units
SCF Done: -477.872662109 Eh
Zero-point correction 0.168275 Eh
Thermal correction to Energy 0.180351 Eh
Thermal correction to Enthalpy 0.181295 Eh
Thermal correction to Gibbs Free Energy 0.127721 Eh
Sum of electronic and zero-point Energies -477.704387 Eh
Sum of electronic and thermal Energies -477.692311 Eh
Sum of electronic and thermal Enthalpies -477.691367 Eh
Sum of electronic and thermal Free Energies -477.744941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3523 -0.4345 -0.4354 0.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1785 -56.2984 -58.5049 -3.3720 -2.4823 -0.6597

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