GENERAL INFO

Title: 000059132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -633.508924385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6468 0.7534 -0.2874 2.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3720 -80.2031 -91.5759 -9.6650 -0.7438 1.5044

JOB |

Energies

Energy Value Units
SCF Done: -633.508936997 Eh
Zero-point correction 0.248926 Eh
Thermal correction to Energy 0.262936 Eh
Thermal correction to Enthalpy 0.263880 Eh
Thermal correction to Gibbs Free Energy 0.208338 Eh
Sum of electronic and zero-point Energies -633.260011 Eh
Sum of electronic and thermal Energies -633.246001 Eh
Sum of electronic and thermal Enthalpies -633.245057 Eh
Sum of electronic and thermal Free Energies -633.300599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6585 -0.6261 0.4408 2.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8603 -80.8608 -91.6406 9.8567 -0.3274 0.3342

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