GENERAL INFO

Title: 000101192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80942
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: -401.576986737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4729 -0.9184 0.5547 1.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2017 -52.0249 -52.2970 9.2405 -2.6869 0.6615

JOB |

Energies

Energy Value Units
SCF Done: -401.577024272 Eh
Zero-point correction 0.146021 Eh
Thermal correction to Energy 0.154443 Eh
Thermal correction to Enthalpy 0.155387 Eh
Thermal correction to Gibbs Free Energy 0.112659 Eh
Sum of electronic and zero-point Energies -401.431003 Eh
Sum of electronic and thermal Energies -401.422581 Eh
Sum of electronic and thermal Enthalpies -401.421637 Eh
Sum of electronic and thermal Free Energies -401.464365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4729 1.0627 -0.1468 1.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2774 -52.6337 -51.7904 -9.7256 -1.2125 0.4242

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