GENERAL INFO

Title: 000011158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -400.402322112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7614 1.2221 0.0005 6.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1738 -44.5181 -56.8220 -6.3277 0.0031 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -400.402323043 Eh
Zero-point correction 0.124214 Eh
Thermal correction to Energy 0.132050 Eh
Thermal correction to Enthalpy 0.132994 Eh
Thermal correction to Gibbs Free Energy 0.092022 Eh
Sum of electronic and zero-point Energies -400.278110 Eh
Sum of electronic and thermal Energies -400.270273 Eh
Sum of electronic and thermal Enthalpies -400.269329 Eh
Sum of electronic and thermal Free Energies -400.310301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7486 1.2905 0.0005 6.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5619 -44.6306 -56.8219 -6.4010 0.0030 -0.0004

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