GENERAL INFO

Title: 000037890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -862.278112777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9371 -2.1785 0.9399 3.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9234 -102.3446 -114.3538 22.2047 0.1634 2.7501

JOB |

Energies

Energy Value Units
SCF Done: -862.278084238 Eh
Zero-point correction 0.309139 Eh
Thermal correction to Energy 0.329027 Eh
Thermal correction to Enthalpy 0.329972 Eh
Thermal correction to Gibbs Free Energy 0.260822 Eh
Sum of electronic and zero-point Energies -861.968945 Eh
Sum of electronic and thermal Energies -861.949057 Eh
Sum of electronic and thermal Enthalpies -861.948113 Eh
Sum of electronic and thermal Free Energies -862.017263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8922 2.2135 -0.9963 3.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6921 -104.0580 -114.5026 -22.6852 2.0434 0.7269

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