GENERAL INFO

Title: 000020788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -707.698065445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8177 2.0899 1.9076 3.3631

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1727 -84.0892 -93.8237 2.1829 4.4331 2.6383

JOB |

Energies

Energy Value Units
SCF Done: -707.698060778 Eh
Zero-point correction 0.244754 Eh
Thermal correction to Energy 0.260376 Eh
Thermal correction to Enthalpy 0.261320 Eh
Thermal correction to Gibbs Free Energy 0.197949 Eh
Sum of electronic and zero-point Energies -707.453306 Eh
Sum of electronic and thermal Energies -707.437685 Eh
Sum of electronic and thermal Enthalpies -707.436741 Eh
Sum of electronic and thermal Free Energies -707.500112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7977 -2.1265 1.8858 3.3631

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1963 -84.0676 -93.8046 1.6255 -4.3569 -2.4198

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