GENERAL INFO

Title: 000062258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -478.892415410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7130 2.8043 -0.9204 3.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7909 -63.8521 -69.6679 5.2966 -3.8534 2.1440

JOB |

Energies

Energy Value Units
SCF Done: -478.892415957 Eh
Zero-point correction 0.179846 Eh
Thermal correction to Energy 0.190446 Eh
Thermal correction to Enthalpy 0.191390 Eh
Thermal correction to Gibbs Free Energy 0.143570 Eh
Sum of electronic and zero-point Energies -478.712570 Eh
Sum of electronic and thermal Energies -478.701970 Eh
Sum of electronic and thermal Enthalpies -478.701026 Eh
Sum of electronic and thermal Free Energies -478.748846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5761 -2.7805 1.1966 3.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6941 -64.0835 -70.5211 -4.3098 3.5340 2.3377

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