GENERAL INFO

Title: 000023719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -362.313160613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7477 0.9758 -0.0006 2.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9451 -48.6335 -49.5835 8.7691 0.0015 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -362.313179321 Eh
Zero-point correction 0.118299 Eh
Thermal correction to Energy 0.125259 Eh
Thermal correction to Enthalpy 0.126203 Eh
Thermal correction to Gibbs Free Energy 0.087093 Eh
Sum of electronic and zero-point Energies -362.194880 Eh
Sum of electronic and thermal Energies -362.187921 Eh
Sum of electronic and thermal Enthalpies -362.186977 Eh
Sum of electronic and thermal Free Energies -362.226086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7157 -1.0310 0.0006 2.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7534 -49.1394 -49.5837 -8.4832 -0.0016 -0.0005

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