GENERAL INFO

Title: 000058919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 1 O 2
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: -900.116292057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3626 3.6197 -2.6640 5.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9559 -97.8716 -124.5179 -2.1382 4.5106 -7.7792

JOB |

Energies

Energy Value Units
SCF Done: -900.116263503 Eh
Zero-point correction 0.302594 Eh
Thermal correction to Energy 0.320519 Eh
Thermal correction to Enthalpy 0.321463 Eh
Thermal correction to Gibbs Free Energy 0.255267 Eh
Sum of electronic and zero-point Energies -899.813670 Eh
Sum of electronic and thermal Energies -899.795745 Eh
Sum of electronic and thermal Enthalpies -899.794801 Eh
Sum of electronic and thermal Free Energies -899.860996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0446 -4.8479 -2.6297 5.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0957 -115.6389 -123.8568 -9.2045 -9.3114 0.7473

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