GENERAL INFO

Title: 000075139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49286
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: -402.752941350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3432 4.0111 0.9953 4.1469

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3236 -53.7752 -56.1800 1.1104 0.9316 -1.1088

JOB |

Energies

Energy Value Units
SCF Done: -402.752910798 Eh
Zero-point correction 0.165616 Eh
Thermal correction to Energy 0.176132 Eh
Thermal correction to Enthalpy 0.177076 Eh
Thermal correction to Gibbs Free Energy 0.127962 Eh
Sum of electronic and zero-point Energies -402.587294 Eh
Sum of electronic and thermal Energies -402.576779 Eh
Sum of electronic and thermal Enthalpies -402.575834 Eh
Sum of electronic and thermal Free Energies -402.624949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3513 4.1161 -0.3640 4.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3426 -54.4867 -55.7484 -1.1568 0.8038 1.3061

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