GENERAL INFO

Title: 000251284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO3
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: -707.708935488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1594 0.2866 1.2413 1.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0539 -98.9305 -92.1034 4.5407 -3.2784 2.0089

JOB |

Energies

Energy Value Units
SCF Done: -707.708915827 Eh
Zero-point correction 0.245533 Eh
Thermal correction to Energy 0.259888 Eh
Thermal correction to Enthalpy 0.260832 Eh
Thermal correction to Gibbs Free Energy 0.203584 Eh
Sum of electronic and zero-point Energies -707.463383 Eh
Sum of electronic and thermal Energies -707.449028 Eh
Sum of electronic and thermal Enthalpies -707.448084 Eh
Sum of electronic and thermal Free Energies -707.505332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1745 0.1604 -1.2493 1.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9943 -100.3510 -91.4060 -2.3635 2.1974 0.3041

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