GENERAL INFO

Title: 000202868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12NO
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: -517.235165414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8668 0.4181 -1.7767 2.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2685 -44.6961 -64.5674 2.4467 3.5274 1.6830

JOB |

Energies

Energy Value Units
SCF Done: -517.235193378 Eh
Zero-point correction 0.196582 Eh
Thermal correction to Energy 0.208420 Eh
Thermal correction to Enthalpy 0.209364 Eh
Thermal correction to Gibbs Free Energy 0.157915 Eh
Sum of electronic and zero-point Energies -517.038611 Eh
Sum of electronic and thermal Energies -517.026774 Eh
Sum of electronic and thermal Enthalpies -517.025830 Eh
Sum of electronic and thermal Free Energies -517.077278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7361 1.1379 -1.6951 2.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3029 -42.0938 -65.0039 -4.5660 -0.4178 1.0978

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