GENERAL INFO

Title: 000070648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -555.006423266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4116 0.4460 -0.0002 1.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5280 -72.7153 -80.1055 -10.8683 0.0010 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -555.006423916 Eh
Zero-point correction 0.191290 Eh
Thermal correction to Energy 0.202644 Eh
Thermal correction to Enthalpy 0.203588 Eh
Thermal correction to Gibbs Free Energy 0.154104 Eh
Sum of electronic and zero-point Energies -554.815134 Eh
Sum of electronic and thermal Energies -554.803780 Eh
Sum of electronic and thermal Enthalpies -554.802836 Eh
Sum of electronic and thermal Free Energies -554.852320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4119 0.4449 0.0002 1.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6999 -72.6764 -80.1055 10.8683 0.0012 -0.0001

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