GENERAL INFO

Title: 000003200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2084
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: -554.990911424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1149 1.2061 1.1627 2.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0015 -82.1177 -76.8665 1.2391 1.3041 4.6276

JOB |

Energies

Energy Value Units
SCF Done: -554.990890955 Eh
Zero-point correction 0.190162 Eh
Thermal correction to Energy 0.201587 Eh
Thermal correction to Enthalpy 0.202531 Eh
Thermal correction to Gibbs Free Energy 0.151631 Eh
Sum of electronic and zero-point Energies -554.800728 Eh
Sum of electronic and thermal Energies -554.789304 Eh
Sum of electronic and thermal Enthalpies -554.788360 Eh
Sum of electronic and thermal Free Energies -554.839260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1013 -1.3064 -1.0763 2.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4216 -81.2830 -77.6358 -1.1514 -1.3703 5.0652

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