GENERAL INFO

Title: 000108255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 O 4
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: -1105.56417588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2227 -5.7218 2.4431 6.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2594 -140.7406 -136.4011 -0.0380 -2.2273 4.0491

JOB |

Energies

Energy Value Units
SCF Done: -1105.56411287 Eh
Zero-point correction 0.325414 Eh
Thermal correction to Energy 0.347002 Eh
Thermal correction to Enthalpy 0.347946 Eh
Thermal correction to Gibbs Free Energy 0.274356 Eh
Sum of electronic and zero-point Energies -1105.238699 Eh
Sum of electronic and thermal Energies -1105.217111 Eh
Sum of electronic and thermal Enthalpies -1105.216167 Eh
Sum of electronic and thermal Free Energies -1105.289757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2446 5.5556 2.7985 6.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.1732 -140.5620 -136.8670 -0.9367 3.2612 -4.2000

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