GENERAL INFO

Title: 000006789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3360
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: -633.500676724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9966 1.1618 0.3783 6.1198

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3713 -74.8224 -92.5419 -3.2581 -1.9119 -0.4815

JOB |

Energies

Energy Value Units
SCF Done: -633.500644788 Eh
Zero-point correction 0.246221 Eh
Thermal correction to Energy 0.260676 Eh
Thermal correction to Enthalpy 0.261621 Eh
Thermal correction to Gibbs Free Energy 0.205390 Eh
Sum of electronic and zero-point Energies -633.254424 Eh
Sum of electronic and thermal Energies -633.239968 Eh
Sum of electronic and thermal Enthalpies -633.239024 Eh
Sum of electronic and thermal Free Energies -633.295255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0512 -0.9006 0.1684 6.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8388 -74.5432 -92.4247 -1.0186 0.6270 -0.0516

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