GENERAL INFO

Title: 000086394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1 O 3
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: -861.079969720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1815 -1.3080 1.8454 3.1425

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1313 -123.3168 -110.3945 -1.7972 0.8761 3.3999

JOB |

Energies

Energy Value Units
SCF Done: -861.079963579 Eh
Zero-point correction 0.290592 Eh
Thermal correction to Energy 0.307775 Eh
Thermal correction to Enthalpy 0.308719 Eh
Thermal correction to Gibbs Free Energy 0.241256 Eh
Sum of electronic and zero-point Energies -860.789371 Eh
Sum of electronic and thermal Energies -860.772189 Eh
Sum of electronic and thermal Enthalpies -860.771245 Eh
Sum of electronic and thermal Free Energies -860.838708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2006 -1.2072 1.8908 3.1425

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7237 -122.8008 -110.8858 -1.9616 1.4993 3.9384

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