GENERAL INFO

Title: 000084478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 1 O 1
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: -402.733640916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1816 -1.5288 0.2171 1.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8202 -53.9958 -55.3351 1.3911 -2.4059 0.3334

JOB |

Energies

Energy Value Units
SCF Done: -402.733607661 Eh
Zero-point correction 0.167049 Eh
Thermal correction to Energy 0.176389 Eh
Thermal correction to Enthalpy 0.177333 Eh
Thermal correction to Gibbs Free Energy 0.132049 Eh
Sum of electronic and zero-point Energies -402.566559 Eh
Sum of electronic and thermal Energies -402.557219 Eh
Sum of electronic and thermal Enthalpies -402.556275 Eh
Sum of electronic and thermal Free Energies -402.601559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2506 1.2288 0.9187 1.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8475 -54.0303 -55.3517 -0.4425 2.5965 0.2449

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