GENERAL INFO

Title: 000035430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 2
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: -670.605718590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3457 3.2700 -1.4151 3.8087

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2739 -88.4055 -92.7159 5.6509 -5.9209 -1.0424

JOB |

Energies

Energy Value Units
SCF Done: -670.605678059 Eh
Zero-point correction 0.245099 Eh
Thermal correction to Energy 0.260392 Eh
Thermal correction to Enthalpy 0.261336 Eh
Thermal correction to Gibbs Free Energy 0.200232 Eh
Sum of electronic and zero-point Energies -670.360579 Eh
Sum of electronic and thermal Energies -670.345286 Eh
Sum of electronic and thermal Enthalpies -670.344342 Eh
Sum of electronic and thermal Free Energies -670.405446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3726 3.3768 1.1040 3.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8167 -88.4095 -92.8209 -5.1336 -5.0158 0.7037

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