GENERAL INFO

Title: 000102313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -401.524706949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3360 -0.0010 -0.2384 0.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0401 -46.2924 -57.0486 -0.0023 -2.8137 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -401.524707073 Eh
Zero-point correction 0.145799 Eh
Thermal correction to Energy 0.154648 Eh
Thermal correction to Enthalpy 0.155592 Eh
Thermal correction to Gibbs Free Energy 0.109671 Eh
Sum of electronic and zero-point Energies -401.378908 Eh
Sum of electronic and thermal Energies -401.370059 Eh
Sum of electronic and thermal Enthalpies -401.369115 Eh
Sum of electronic and thermal Free Energies -401.415036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3372 0.0011 -0.2367 0.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1213 -46.2924 -57.0806 -0.0026 2.7003 -0.0025

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