GENERAL INFO

Title: 000285480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NO
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: -401.604283591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6642 -3.4341 -0.0004 3.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1870 -57.6707 -55.5979 1.0666 0.0002 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -401.604278830 Eh
Zero-point correction 0.145834 Eh
Thermal correction to Energy 0.154617 Eh
Thermal correction to Enthalpy 0.155561 Eh
Thermal correction to Gibbs Free Energy 0.112111 Eh
Sum of electronic and zero-point Energies -401.458445 Eh
Sum of electronic and thermal Energies -401.449662 Eh
Sum of electronic and thermal Enthalpies -401.448718 Eh
Sum of electronic and thermal Free Energies -401.492168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5864 3.4707 -0.0004 3.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2153 -57.4634 -55.5979 0.7351 0.0000 0.0025

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