GENERAL INFO

Title: 000197979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -516.138123034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0726 -1.1235 0.0005 1.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1520 -42.3125 -71.6925 -2.3759 -0.0010 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -516.138124141 Eh
Zero-point correction 0.178020 Eh
Thermal correction to Energy 0.187710 Eh
Thermal correction to Enthalpy 0.188654 Eh
Thermal correction to Gibbs Free Energy 0.143225 Eh
Sum of electronic and zero-point Energies -515.960104 Eh
Sum of electronic and thermal Energies -515.950414 Eh
Sum of electronic and thermal Enthalpies -515.949470 Eh
Sum of electronic and thermal Free Energies -515.994899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0967 0.5918 -0.0006 1.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4442 -42.1997 -71.6924 -3.0103 0.0008 0.0007

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