GENERAL INFO

Title: 000084499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54827
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: -401.582453720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6245 -0.1773 0.0034 0.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8513 -51.4530 -55.8113 2.2212 -0.0031 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -401.582452386 Eh
Zero-point correction 0.146269 Eh
Thermal correction to Energy 0.154607 Eh
Thermal correction to Enthalpy 0.155551 Eh
Thermal correction to Gibbs Free Energy 0.112842 Eh
Sum of electronic and zero-point Energies -401.436184 Eh
Sum of electronic and thermal Energies -401.427846 Eh
Sum of electronic and thermal Enthalpies -401.426902 Eh
Sum of electronic and thermal Free Energies -401.469610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6241 0.1786 0.0034 0.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6774 -51.4384 -55.8113 2.2748 0.0049 -0.0004

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