GENERAL INFO

Title: 000030087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 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: -954.505214466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2008 2.1481 -1.1449 2.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0345 -122.1337 -134.5216 4.6603 -4.9447 -3.6075

JOB |

Energies

Energy Value Units
SCF Done: -954.505223912 Eh
Zero-point correction 0.314982 Eh
Thermal correction to Energy 0.333284 Eh
Thermal correction to Enthalpy 0.334228 Eh
Thermal correction to Gibbs Free Energy 0.266666 Eh
Sum of electronic and zero-point Energies -954.190242 Eh
Sum of electronic and thermal Energies -954.171940 Eh
Sum of electronic and thermal Enthalpies -954.170996 Eh
Sum of electronic and thermal Free Energies -954.238558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3034 -2.1168 -1.1805 2.4426

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6426 -122.7435 -134.5855 3.9417 4.9143 3.4265

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