GENERAL INFO

Title: 000119489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90165
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: -477.905211200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8897 -0.5887 0.3845 2.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7311 -62.1486 -55.7363 -7.7289 2.9977 0.3997

JOB |

Energies

Energy Value Units
SCF Done: -477.905205455 Eh
Zero-point correction 0.172171 Eh
Thermal correction to Energy 0.183051 Eh
Thermal correction to Enthalpy 0.183995 Eh
Thermal correction to Gibbs Free Energy 0.135400 Eh
Sum of electronic and zero-point Energies -477.733035 Eh
Sum of electronic and thermal Energies -477.722155 Eh
Sum of electronic and thermal Enthalpies -477.721210 Eh
Sum of electronic and thermal Free Energies -477.769805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7061 -1.1678 0.3990 2.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7172 -59.1556 -55.6386 -6.4552 1.9611 -0.6814

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