GENERAL INFO

Title: 000078546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53006
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: -401.547215454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8880 3.1019 -0.1114 3.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6480 -55.1242 -55.5644 4.1540 -2.0447 -1.4106

JOB |

Energies

Energy Value Units
SCF Done: -401.547165806 Eh
Zero-point correction 0.146322 Eh
Thermal correction to Energy 0.154442 Eh
Thermal correction to Enthalpy 0.155386 Eh
Thermal correction to Gibbs Free Energy 0.113590 Eh
Sum of electronic and zero-point Energies -401.400844 Eh
Sum of electronic and thermal Energies -401.392724 Eh
Sum of electronic and thermal Enthalpies -401.391780 Eh
Sum of electronic and thermal Free Energies -401.433576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9972 -3.0232 0.2654 3.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5582 -54.6714 -55.8533 4.3417 1.5873 1.5531

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